methyl 2,2-dihydroxy-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]-3-propylhepta-4,5-dienoate

C24H38O4 — CID 88846269

IUPACmethyl 2,2-dihydroxy-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]-3-propylhepta-4,5-dienoate
SMILESCCCCCC/C=C/C1=C(CC=C=CC(CCC)C(O)(O)C(=O)OC)CCC1
InChIInChI=1S/C24H38O4/c1-4-6-7-8-9-10-15-20-17-13-18-21(20)16-11-12-19-22(14-5-2)24(26,27)23(25)28-3/h10-11,15,19,22,26-27H,4-9,13-14,16-18H2,1-3H3/b15-10+
InChIKeyAOZRYJCFFXXQLJ-XNTDXEJSSA-N
MW390.56 g/mol
LogP5.37
Rot. Bonds13

About methyl 2,2-dihydroxy-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]-3-propylhepta-4,5-dienoate

methyl 2,2-dihydroxy-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]-3-propylhepta-4,5-dienoate (PubChem CID 88846269) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is methyl 2,2-dihydroxy-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]-3-propylhepta-4,5-dienoate.

Molecular Properties

Compound Namemethyl 2,2-dihydroxy-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]-3-propylhepta-4,5-dienoate
PubChem CID88846269
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Namemethyl 2,2-dihydroxy-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]-3-propylhepta-4,5-dienoate
SMILESCCCCCC/C=C/C1=C(CC=C=CC(CCC)C(O)(O)C(=O)OC)CCC1
InChIInChI=1S/C24H38O4/c1-4-6-7-8-9-10-15-20-17-13-18-21(20)16-11-12-19-22(14-5-2)24(26,27)23(25)28-3/h10-11,15,19,22,26-27H,4-9,13-14,16-18H2,1-3H3/b15-10+
InChIKeyAOZRYJCFFXXQLJ-XNTDXEJSSA-N
XLogP5.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.37
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'}

Analyze methyl 2,2-dihydroxy-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]-3-propylhepta-4,5-dienoate with MolForge

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Related Compounds

2,2-dihydroxy-7-(2-oct-1-enylcyclopenten-1-yl)hepta-4,5-dienoic acid
CID 54301011
methyl 2,2-dihydroxy-4,6-dimethyl-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]hepta-4,5-dienoate
CID 88846015
7-[(5S)-5-ethyl-2-oct-1-enylcyclopenten-1-yl]hepta-4,5-diene-1,1-diol
CID 57202369
tert-butyl N-methylcarbamate;(Z)-hexadec-8-ene
CID 176669874
methyl (Z)-2-propyloctadec-9-enoate
CID 174670601
1-[2-[(E)-hex-1-enyl]cyclohexen-1-yl]ethanone
CID 24975299
methyl (Z)-2-aminooctadec-9-enoate
CID 160622893
methyl (Z)-2-aminohexadec-9-enoate
CID 150010040
(1,1-dihydroxy-2-methyldodecyl) (Z)-octadec-9-enoate
CID 141220667
methyl (2R)-3-[(E)-pentadec-1-enyl]-2H-azirine-2-carboxylate
CID 10244717
methyl 2,2-dimethylnonadeca-10,13-dienoate
CID 123723232
methyl 3-[(E)-pentadec-1-enyl]-2H-azirine-2-carboxylate
CID 5386785

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dihydroxy-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]-3-propylhepta-4,5-dienoate?
The IUPAC name of methyl 2,2-dihydroxy-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]-3-propylhepta-4,5-dienoate (CID 88846269) is methyl 2,2-dihydroxy-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]-3-propylhepta-4,5-dienoate.
What is the SMILES notation for methyl 2,2-dihydroxy-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]-3-propylhepta-4,5-dienoate?
The canonical SMILES for methyl 2,2-dihydroxy-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]-3-propylhepta-4,5-dienoate is CCCCCC/C=C/C1=C(CC=C=CC(CCC)C(O)(O)C(=O)OC)CCC1.
What is the InChIKey of methyl 2,2-dihydroxy-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]-3-propylhepta-4,5-dienoate?
The InChIKey is AOZRYJCFFXXQLJ-XNTDXEJSSA-N. The full InChI is InChI=1S/C24H38O4/c1-4-6-7-8-9-10-15-20-17-13-18-21(20)16-11-12-19-22(14-5-2)24(26,27)23(25)28-3/h10-11,15,19,22,26-27H,4-9,13-14,16-18H2,1-3H3/b15-10+.
What are the key properties of methyl 2,2-dihydroxy-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]-3-propylhepta-4,5-dienoate?
methyl 2,2-dihydroxy-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]-3-propylhepta-4,5-dienoate has a molecular weight of 390.56 g/mol, XLogP of 5.37, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dihydroxy-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]-3-propylhepta-4,5-dienoate is sourced from PubChem (CID 88846269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).