methyl (Z)-7-[(4S,5R)-2,2-dimethyl-5-[(1Z,3E,5E,8Z)-undeca-1,3,5,8-tetraenyl]-1,3-dioxolan-4-yl]hept-5-enoate

C24H36O4 — CID 11069154

IUPACmethyl (Z)-7-[(4S,5R)-2,2-dimethyl-5-[(1Z,3E,5E,8Z)-undeca-1,3,5,8-tetraenyl]-1,3-dioxolan-4-yl]hept-5-enoate
SMILESCC/C=C\C/C=C/C=C/C=C\[C@H]1OC(C)(C)O[C@H]1C/C=C\CCCC(=O)OC
InChIInChI=1S/C24H36O4/c1-5-6-7-8-9-10-11-12-15-18-21-22(28-24(2,3)27-21)19-16-13-14-17-20-23(25)26-4/h6-7,9-13,15-16,18,21-22H,5,8,14,17,19-20H2,1-4H3/b7-6-,10-9+,12-11+,16-13-,18-15-/t21-,22+/m1/s1
InChIKeyYKICMRFPMZTNJO-ORFKFWRPSA-N
MW388.55 g/mol
LogP5.82
Rot. Bonds12

About methyl (Z)-7-[(4S,5R)-2,2-dimethyl-5-[(1Z,3E,5E,8Z)-undeca-1,3,5,8-tetraenyl]-1,3-dioxolan-4-yl]hept-5-enoate

methyl (Z)-7-[(4S,5R)-2,2-dimethyl-5-[(1Z,3E,5E,8Z)-undeca-1,3,5,8-tetraenyl]-1,3-dioxolan-4-yl]hept-5-enoate (PubChem CID 11069154) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is methyl (Z)-7-[(4S,5R)-2,2-dimethyl-5-[(1Z,3E,5E,8Z)-undeca-1,3,5,8-tetraenyl]-1,3-dioxolan-4-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(4S,5R)-2,2-dimethyl-5-[(1Z,3E,5E,8Z)-undeca-1,3,5,8-tetraenyl]-1,3-dioxolan-4-yl]hept-5-enoate
PubChem CID11069154
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Namemethyl (Z)-7-[(4S,5R)-2,2-dimethyl-5-[(1Z,3E,5E,8Z)-undeca-1,3,5,8-tetraenyl]-1,3-dioxolan-4-yl]hept-5-enoate
SMILESCC/C=C\C/C=C/C=C/C=C\[C@H]1OC(C)(C)O[C@H]1C/C=C\CCCC(=O)OC
InChIInChI=1S/C24H36O4/c1-5-6-7-8-9-10-11-12-15-18-21-22(28-24(2,3)27-21)19-16-13-14-17-20-23(25)26-4/h6-7,9-13,15-16,18,21-22H,5,8,14,17,19-20H2,1-4H3/b7-6-,10-9+,12-11+,16-13-,18-15-/t21-,22+/m1/s1
InChIKeyYKICMRFPMZTNJO-ORFKFWRPSA-N
XLogP5.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (Z)-7-[(4S,5R)-2,2-dimethyl-5-[(1Z,3E,5E,8Z)-undeca-1,3,5,8-tetraenyl]-1,3-dioxolan-4-yl]hept-5-enoate with MolForge

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Related Compounds

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 23624905
(S,5Z,8Z,11Z,14Z)-(2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-5,8,11,14-tetraenoate
CID 23625078
(R,5Z,8Z,11Z,14Z)-(2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-5,8,11,14-tetraenoate
CID 23625238
methyl (5Z,8Z,10E,12S,14Z,17Z)-12-acetyloxyicosa-5,8,10,14,17-pentaenoate
CID 14056112
methyl (5Z,8Z,10E,12R,13S,14Z,16E)-12,13-diacetyloxy-18-oxoicosa-5,8,10,14,16-pentaenoate
CID 162999286
methyl (5Z,8Z,10E,12R,13S,14Z,17Z)-12,13-diacetyloxyicosa-5,8,10,14,17-pentaenoate
CID 163030151
Zooxanthellactone
CID 21777807
(3aR,4R,10E,11aS)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 11230965
methyl (Z)-7-[(4S,5R)-2,2-dimethyl-5-[(1Z,3E,5E)-undeca-1,3,5-trienyl]-1,3-dioxolan-4-yl]hept-5-enoate
CID 15755905
(3aR,4R,10Z,11aS)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 23649866
[(E)-6-(2-methyl-1,3-dioxolan-2-yl)hex-5-enyl] acetate
CID 58918258
ethyl (E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
CID 22831652

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(4S,5R)-2,2-dimethyl-5-[(1Z,3E,5E,8Z)-undeca-1,3,5,8-tetraenyl]-1,3-dioxolan-4-yl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(4S,5R)-2,2-dimethyl-5-[(1Z,3E,5E,8Z)-undeca-1,3,5,8-tetraenyl]-1,3-dioxolan-4-yl]hept-5-enoate (CID 11069154) is methyl (Z)-7-[(4S,5R)-2,2-dimethyl-5-[(1Z,3E,5E,8Z)-undeca-1,3,5,8-tetraenyl]-1,3-dioxolan-4-yl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(4S,5R)-2,2-dimethyl-5-[(1Z,3E,5E,8Z)-undeca-1,3,5,8-tetraenyl]-1,3-dioxolan-4-yl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(4S,5R)-2,2-dimethyl-5-[(1Z,3E,5E,8Z)-undeca-1,3,5,8-tetraenyl]-1,3-dioxolan-4-yl]hept-5-enoate is CC/C=C\C/C=C/C=C/C=C\[C@H]1OC(C)(C)O[C@H]1C/C=C\CCCC(=O)OC.
What is the InChIKey of methyl (Z)-7-[(4S,5R)-2,2-dimethyl-5-[(1Z,3E,5E,8Z)-undeca-1,3,5,8-tetraenyl]-1,3-dioxolan-4-yl]hept-5-enoate?
The InChIKey is YKICMRFPMZTNJO-ORFKFWRPSA-N. The full InChI is InChI=1S/C24H36O4/c1-5-6-7-8-9-10-11-12-15-18-21-22(28-24(2,3)27-21)19-16-13-14-17-20-23(25)26-4/h6-7,9-13,15-16,18,21-22H,5,8,14,17,19-20H2,1-4H3/b7-6-,10-9+,12-11+,16-13-,18-15-/t21-,22+/m1/s1.
What are the key properties of methyl (Z)-7-[(4S,5R)-2,2-dimethyl-5-[(1Z,3E,5E,8Z)-undeca-1,3,5,8-tetraenyl]-1,3-dioxolan-4-yl]hept-5-enoate?
methyl (Z)-7-[(4S,5R)-2,2-dimethyl-5-[(1Z,3E,5E,8Z)-undeca-1,3,5,8-tetraenyl]-1,3-dioxolan-4-yl]hept-5-enoate has a molecular weight of 388.55 g/mol, XLogP of 5.82, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(4S,5R)-2,2-dimethyl-5-[(1Z,3E,5E,8Z)-undeca-1,3,5,8-tetraenyl]-1,3-dioxolan-4-yl]hept-5-enoate is sourced from PubChem (CID 11069154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).