methyl 2,2-dihydroxy-4,6-dimethyl-7-[(1S,2S,5S)-2-methyl-5-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoate

C24H38O4 — CID 57050062

IUPACmethyl 2,2-dihydroxy-4,6-dimethyl-7-[(1S,2S,5S)-2-methyl-5-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoate
SMILESCCCCCCC=C[C@H]1C=C[C@H](C)[C@@H]1CC(C)=C=C(C)CC(O)(O)C(=O)OC
InChIInChI=1S/C24H38O4/c1-6-7-8-9-10-11-12-21-14-13-20(4)22(21)16-18(2)15-19(3)17-24(26,27)23(25)28-5/h11-14,20-22,26-27H,6-10,16-17H2,1-5H3/t15?,20-,21-,22-/m0/s1
InChIKeyOUGOEERDLISRQH-GKTZRJCYSA-N
MW390.56 g/mol
LogP5.08
Rot. Bonds11

About methyl 2,2-dihydroxy-4,6-dimethyl-7-[(1S,2S,5S)-2-methyl-5-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoate

methyl 2,2-dihydroxy-4,6-dimethyl-7-[(1S,2S,5S)-2-methyl-5-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoate (PubChem CID 57050062) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is methyl 2,2-dihydroxy-4,6-dimethyl-7-[(1S,2S,5S)-2-methyl-5-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoate.

Molecular Properties

Compound Namemethyl 2,2-dihydroxy-4,6-dimethyl-7-[(1S,2S,5S)-2-methyl-5-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoate
PubChem CID57050062
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Namemethyl 2,2-dihydroxy-4,6-dimethyl-7-[(1S,2S,5S)-2-methyl-5-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoate
SMILESCCCCCCC=C[C@H]1C=C[C@H](C)[C@@H]1CC(C)=C=C(C)CC(O)(O)C(=O)OC
InChIInChI=1S/C24H38O4/c1-6-7-8-9-10-11-12-21-14-13-20(4)22(21)16-18(2)15-19(3)17-24(26,27)23(25)28-5/h11-14,20-22,26-27H,6-10,16-17H2,1-5H3/t15?,20-,21-,22-/m0/s1
InChIKeyOUGOEERDLISRQH-GKTZRJCYSA-N
XLogP5.08
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2,2-dihydroxy-4,6-dimethyl-7-[(1S,2S,5S)-2-methyl-5-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-[(1S,2S,5S)-2-ethyl-5-oct-1-enylcyclopent-3-en-1-yl]-2,2-dihydroxyhepta-4,5-dienoate
CID 57252041
methyl 2,2-dihydroxy-4,6-dimethyl-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]hepta-4,5-dienoate
CID 88846015
3,4-bis(dec-1-enyl)-5-hex-1-enyl-6-methylcyclohexene
CID 123527582
2,2-dihydroxy-6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoic acid
CID 57162282
2,2-dihydroxy-4,6-dimethyl-7-[(5S)-5-methyl-2-oct-1-enylcyclopenten-1-yl]hepta-4,5-dienoic acid
CID 57096407
methyl 7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopent-3-en-1-yl]heptanoate
CID 163523544
methyl 2,2-dimethylnonadeca-10,13-dienoate
CID 123723232
(2-methoxy-2-oxoethyl) hexadec-2-enoate
CID 151623289
methyl (Z)-hexadec-3-enoate
CID 91746830
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dihydroxy-4,6-dimethyl-7-[(1S,2S,5S)-2-methyl-5-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoate?
The IUPAC name of methyl 2,2-dihydroxy-4,6-dimethyl-7-[(1S,2S,5S)-2-methyl-5-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoate (CID 57050062) is methyl 2,2-dihydroxy-4,6-dimethyl-7-[(1S,2S,5S)-2-methyl-5-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoate.
What is the SMILES notation for methyl 2,2-dihydroxy-4,6-dimethyl-7-[(1S,2S,5S)-2-methyl-5-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoate?
The canonical SMILES for methyl 2,2-dihydroxy-4,6-dimethyl-7-[(1S,2S,5S)-2-methyl-5-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoate is CCCCCCC=C[C@H]1C=C[C@H](C)[C@@H]1CC(C)=C=C(C)CC(O)(O)C(=O)OC.
What is the InChIKey of methyl 2,2-dihydroxy-4,6-dimethyl-7-[(1S,2S,5S)-2-methyl-5-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoate?
The InChIKey is OUGOEERDLISRQH-GKTZRJCYSA-N. The full InChI is InChI=1S/C24H38O4/c1-6-7-8-9-10-11-12-21-14-13-20(4)22(21)16-18(2)15-19(3)17-24(26,27)23(25)28-5/h11-14,20-22,26-27H,6-10,16-17H2,1-5H3/t15?,20-,21-,22-/m0/s1.
What are the key properties of methyl 2,2-dihydroxy-4,6-dimethyl-7-[(1S,2S,5S)-2-methyl-5-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoate?
methyl 2,2-dihydroxy-4,6-dimethyl-7-[(1S,2S,5S)-2-methyl-5-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoate has a molecular weight of 390.56 g/mol, XLogP of 5.08, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dihydroxy-4,6-dimethyl-7-[(1S,2S,5S)-2-methyl-5-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoate is sourced from PubChem (CID 57050062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).