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

C24H38O4 — CID 15755905

IUPACmethyl (Z)-7-[(4S,5R)-2,2-dimethyl-5-[(1Z,3E,5E)-undeca-1,3,5-trienyl]-1,3-dioxolan-4-yl]hept-5-enoate
SMILESCCCCC/C=C/C=C/C=C\[C@H]1OC(C)(C)O[C@H]1C/C=C\CCCC(=O)OC
InChIInChI=1S/C24H38O4/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/h9-13,15-16,18,21-22H,5-8,14,17,19-20H2,1-4H3/b10-9+,12-11+,16-13-,18-15-/t21-,22+/m1/s1
InChIKeyRBRIZYWYXXYLRJ-MXVMLMAGSA-N
MW390.56 g/mol
LogP6.05
Rot. Bonds13

About 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

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 (PubChem CID 15755905) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (Z)-7-[(4S,5R)-2,2-dimethyl-5-[(1Z,3E,5E)-undeca-1,3,5-trienyl]-1,3-dioxolan-4-yl]hept-5-enoate
PubChem CID15755905
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Namemethyl (Z)-7-[(4S,5R)-2,2-dimethyl-5-[(1Z,3E,5E)-undeca-1,3,5-trienyl]-1,3-dioxolan-4-yl]hept-5-enoate
SMILESCCCCC/C=C/C=C/C=C\[C@H]1OC(C)(C)O[C@H]1C/C=C\CCCC(=O)OC
InChIInChI=1S/C24H38O4/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/h9-13,15-16,18,21-22H,5-8,14,17,19-20H2,1-4H3/b10-9+,12-11+,16-13-,18-15-/t21-,22+/m1/s1
InChIKeyRBRIZYWYXXYLRJ-MXVMLMAGSA-N
XLogP6.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 56.05
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)-undeca-1,3,5-trienyl]-1,3-dioxolan-4-yl]hept-5-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (6Z,8E,10S,12Z,15Z)-10-acetyloxyoctadeca-6,8,12,15-tetraenoate
CID 23426968
(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,17Z)-12,13-diacetyloxyicosa-5,8,10,14,17-pentaenoate
CID 163030151
(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
(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
ethyl (E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
CID 22831652
ethyl (E)-5-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-enoate
CID 42612526
(3aR,4S,9Z,10aS)-4-ethenyl-2,2-dimethyl-4,7,8,10a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxonin-6-one
CID 101504535
ethyl (E)-3-[(4S,5R)-5-[(E,6S)-6-acetyloxyhept-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 134836462

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC/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)-undeca-1,3,5-trienyl]-1,3-dioxolan-4-yl]hept-5-enoate?
The InChIKey is RBRIZYWYXXYLRJ-MXVMLMAGSA-N. The full InChI is InChI=1S/C24H38O4/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/h9-13,15-16,18,21-22H,5-8,14,17,19-20H2,1-4H3/b10-9+,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)-undeca-1,3,5-trienyl]-1,3-dioxolan-4-yl]hept-5-enoate?
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 has a molecular weight of 390.56 g/mol, XLogP of 6.05, 13 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)-undeca-1,3,5-trienyl]-1,3-dioxolan-4-yl]hept-5-enoate is sourced from PubChem (CID 15755905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).