dimethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]propanedioate

C25H40O4 — CID 10597387

IUPACdimethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]propanedioate
SMILESCOC(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)OC
InChIInChI=1S/C25H40O4/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-16-22(5)17-18-23(24(26)28-6)25(27)29-7/h11,13,15,17,23H,8-10,12,14,16,18H2,1-7H3/b20-13+,21-15+,22-17+
InChIKeyPXIXJIRUPROUQB-NJFMWZAGSA-N
MW404.59 g/mol
LogP6.48
Rot. Bonds13

About dimethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]propanedioate

dimethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]propanedioate (PubChem CID 10597387) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is dimethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]propanedioate
PubChem CID10597387
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Namedimethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]propanedioate
SMILESCOC(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)OC
InChIInChI=1S/C25H40O4/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-16-22(5)17-18-23(24(26)28-6)25(27)29-7/h11,13,15,17,23H,8-10,12,14,16,18H2,1-7H3/b20-13+,21-15+,22-17+
InChIKeyPXIXJIRUPROUQB-NJFMWZAGSA-N
XLogP6.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]propanedioate with MolForge

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Related Compounds

methyl (4Z)-2-acetyl-5,9-dimethyldeca-4,8-dienoate
CID 12742943
methyl (4E,8E)-2-acetyl-5-(hydroxymethyl)-9,13-dimethyltetradeca-4,8,12-trienoate
CID 166542020
dimethyl 2-(4-methylpent-3-enyl)propanedioate
CID 71348601
methyl (4E)-2-acetyl-5-(hydroxymethyl)-9-methyldeca-4,8-dienoate
CID 10635613
2-methoxy-5,9-dimethyldeca-4,8-dienoic acid
CID 91303762
methyl (2R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxypropanoate
CID 58292406
ethyl 2-(cyclopropanecarbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate
CID 123932322
(5E,9E)-1,1-dimethoxy-6,10,14-trimethylpentadeca-5,9,13-trien-2-one
CID 23466447
(6E,10E,14E)-2,6,10,14,17-pentamethyloctadeca-2,6,10,14-tetraene
CID 140685405
5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenamide
CID 173416553
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
(4Z)-2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5,9-dimethyldeca-4,8-dienoic acid
CID 6476245

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]propanedioate?
The IUPAC name of dimethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]propanedioate (CID 10597387) is dimethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]propanedioate is COC(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]propanedioate?
The InChIKey is PXIXJIRUPROUQB-NJFMWZAGSA-N. The full InChI is InChI=1S/C25H40O4/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-16-22(5)17-18-23(24(26)28-6)25(27)29-7/h11,13,15,17,23H,8-10,12,14,16,18H2,1-7H3/b20-13+,21-15+,22-17+.
What are the key properties of dimethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]propanedioate?
dimethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]propanedioate has a molecular weight of 404.59 g/mol, XLogP of 6.48, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]propanedioate is sourced from PubChem (CID 10597387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).