methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-methylheptanoate

C22H40O4 — CID 54350398

IUPACmethyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-methylheptanoate
SMILESCCCCCC(O)CC=C1CC[C@H](O)[C@@H]1CCCCCC(C)C(=O)OC
InChIInChI=1S/C22H40O4/c1-4-5-7-11-19(23)15-13-18-14-16-21(24)20(18)12-9-6-8-10-17(2)22(25)26-3/h13,17,19-21,23-24H,4-12,14-16H2,1-3H3/t17?,19?,20-,21+/m1/s1
InChIKeyUFHSJSPQEHBVMM-HXJFWZBSSA-N
MW368.56 g/mol
LogP4.77
Rot. Bonds13

About methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-methylheptanoate

methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-methylheptanoate (PubChem CID 54350398) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-methylheptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-methylheptanoate
PubChem CID54350398
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Namemethyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-methylheptanoate
SMILESCCCCCC(O)CC=C1CC[C@H](O)[C@@H]1CCCCCC(C)C(=O)OC
InChIInChI=1S/C22H40O4/c1-4-5-7-11-19(23)15-13-18-14-16-21(24)20(18)12-9-6-8-10-17(2)22(25)26-3/h13,17,19-21,23-24H,4-12,14-16H2,1-3H3/t17?,19?,20-,21+/m1/s1
InChIKeyUFHSJSPQEHBVMM-HXJFWZBSSA-N
XLogP4.77
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.56
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-(2-methylpropyl)heptanoate
CID 54393693
2-butyl-7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]heptanoic acid
CID 54166411
ethyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-pentan-3-ylheptanoate
CID 54307574
7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-propylheptanoic acid
CID 54123585
ethyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate
CID 70615658
propyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate
CID 70616282
ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate
CID 54298810
methyl (2S)-2-methylnonanoate
CID 12525304
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305
ethyl 7-[(1R,2R)-2-hydroxy-5-octylidenecyclopentyl]-2-oxoheptanoate
CID 54357431
ethyl 7-[(1R,2R)-2-hydroxy-5-(4-methyloctylidene)cyclopentyl]-2-oxoheptanoate
CID 54132999

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-methylheptanoate?
The IUPAC name of methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-methylheptanoate (CID 54350398) is methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-methylheptanoate.
What is the SMILES notation for methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-methylheptanoate?
The canonical SMILES for methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-methylheptanoate is CCCCCC(O)CC=C1CC[C@H](O)[C@@H]1CCCCCC(C)C(=O)OC.
What is the InChIKey of methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-methylheptanoate?
The InChIKey is UFHSJSPQEHBVMM-HXJFWZBSSA-N. The full InChI is InChI=1S/C22H40O4/c1-4-5-7-11-19(23)15-13-18-14-16-21(24)20(18)12-9-6-8-10-17(2)22(25)26-3/h13,17,19-21,23-24H,4-12,14-16H2,1-3H3/t17?,19?,20-,21+/m1/s1.
What are the key properties of methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-methylheptanoate?
methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-methylheptanoate has a molecular weight of 368.56 g/mol, XLogP of 4.77, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-methylheptanoate is sourced from PubChem (CID 54350398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).