1-O-butyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-propyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate

C69H114O12 — CID 161328347

IUPAC1-O-butyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-propyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate
SMILESCCCCCOC(=O)CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C.CCCCOC(=O)CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C.CCCOC(=O)CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C24H40O4.C23H38O4.C22H36O4/c1-6-7-8-18-27-23(25)15-16-24(26)28-19-17-22(5)14-10-13-21(4)12-9-11-20(2)3;1-6-7-17-26-22(24)14-15-23(25)27-18-16-21(5)13-9-12-20(4)11-8-10-19(2)3;1-6-16-25-21(23)13-14-22(24)26-17-15-20(5)12-8-11-19(4)10-7-9-18(2)3/h11,13,17H,6-10,12,14-16,18-19H2,1-5H3;10,12,16H,6-9,11,13-15,17-18H2,1-5H3;9,11,15H,6-8,10,12-14,16-17H2,1-5H3/b21-13+,22-17+;20-12+,21-16+;19-11+,20-15+
InChIKeyVLBQIIIGXYCOTG-BXPSBXHOSA-N
MW1135.66 g/mol
LogP18.22
Rot. Bonds42

About 1-O-butyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-propyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate

1-O-butyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-propyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate (PubChem CID 161328347) has the molecular formula C69H114O12 and a molecular weight of 1135.66 g/mol. Its IUPAC name is 1-O-butyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-propyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-propyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate
PubChem CID161328347
Molecular FormulaC69H114O12
Molecular Weight1135.66 g/mol
Exact Mass1134.83
IUPAC Name1-O-butyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-propyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate
SMILESCCCCCOC(=O)CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C.CCCCOC(=O)CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C.CCCOC(=O)CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C24H40O4.C23H38O4.C22H36O4/c1-6-7-8-18-27-23(25)15-16-24(26)28-19-17-22(5)14-10-13-21(4)12-9-11-20(2)3;1-6-7-17-26-22(24)14-15-23(25)27-18-16-21(5)13-9-12-20(4)11-8-10-19(2)3;1-6-16-25-21(23)13-14-22(24)26-17-15-20(5)12-8-11-19(4)10-7-9-18(2)3/h11,13,17H,6-10,12,14-16,18-19H2,1-5H3;10,12,16H,6-9,11,13-15,17-18H2,1-5H3;9,11,15H,6-8,10,12-14,16-17H2,1-5H3/b21-13+,22-17+;20-12+,21-16+;19-11+,20-15+
InChIKeyVLBQIIIGXYCOTG-BXPSBXHOSA-N
XLogP18.22
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds42
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.66
LogP ≤ 518.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-O-butyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-propyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate with MolForge

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Launch Full Analysis

Related Compounds

1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate
CID 118506626
10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-octyl decanedioate
CID 91695258
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
CID 56935986
[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate
CID 12571389
[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
CID 6114709
3,7-dimethylocta-2,6-dienyl pentadecanoate
CID 173120607
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (Z)-octadec-9-enoate
CID 11421537
[(2E,6Z,10E,14Z,18Z,22E,26E,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] (4Z)-5,9-dimethyldeca-4,8-dienoate
CID 24837329
alumane;[(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate
CID 173458280
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate
CID 102530693
3,7-dimethylocta-2,6-dienyl 7,11-dimethyldodeca-6,10-dienoate
CID 91565199

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-propyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate?
The IUPAC name of 1-O-butyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-propyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate (CID 161328347) is 1-O-butyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-propyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate.
What is the SMILES notation for 1-O-butyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-propyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate?
The canonical SMILES for 1-O-butyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-propyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate is CCCCCOC(=O)CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C.CCCCOC(=O)CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C.CCCOC(=O)CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 1-O-butyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-propyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate?
The InChIKey is VLBQIIIGXYCOTG-BXPSBXHOSA-N. The full InChI is InChI=1S/C24H40O4.C23H38O4.C22H36O4/c1-6-7-8-18-27-23(25)15-16-24(26)28-19-17-22(5)14-10-13-21(4)12-9-11-20(2)3;1-6-7-17-26-22(24)14-15-23(25)27-18-16-21(5)13-9-12-20(4)11-8-10-19(2)3;1-6-16-25-21(23)13-14-22(24)26-17-15-20(5)12-8-11-19(4)10-7-9-18(2)3/h11,13,17H,6-10,12,14-16,18-19H2,1-5H3;10,12,16H,6-9,11,13-15,17-18H2,1-5H3;9,11,15H,6-8,10,12-14,16-17H2,1-5H3/b21-13+,22-17+;20-12+,21-16+;19-11+,20-15+.
What are the key properties of 1-O-butyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-propyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate?
1-O-butyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-propyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate has a molecular weight of 1135.66 g/mol, XLogP of 18.22, 42 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-propyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate is sourced from PubChem (CID 161328347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).