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

C22H40O4 — CID 70615508

IUPACmethyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxy-3-methyloctylidene)cyclopentyl]heptanoate
SMILESCCCCCC(C)(O)CC=C1CC[C@H](O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C22H40O4/c1-4-5-10-16-22(2,25)17-15-18-13-14-20(23)19(18)11-8-6-7-9-12-21(24)26-3/h15,19-20,23,25H,4-14,16-17H2,1-3H3/t19-,20+,22?/m1/s1
InChIKeyRQGQBTKYPLUTFN-MFCMXAAESA-N
MW368.56 g/mol
LogP4.92
Rot. Bonds13

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

methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxy-3-methyloctylidene)cyclopentyl]heptanoate (PubChem CID 70615508) 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-hydroxy-3-methyloctylidene)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxy-3-methyloctylidene)cyclopentyl]heptanoate
PubChem CID70615508
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Namemethyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxy-3-methyloctylidene)cyclopentyl]heptanoate
SMILESCCCCCC(C)(O)CC=C1CC[C@H](O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C22H40O4/c1-4-5-10-16-22(2,25)17-15-18-13-14-20(23)19(18)11-8-6-7-9-12-21(24)26-3/h15,19-20,23,25H,4-14,16-17H2,1-3H3/t19-,20+,22?/m1/s1
InChIKeyRQGQBTKYPLUTFN-MFCMXAAESA-N
XLogP4.92
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 ≤ 54.92
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

methyl 7-[(1R,5R)-2-(4,4-dimethyl-3-oxooctylidene)-5-hydroxycyclopentyl]heptanoate
CID 70616056
ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-3-pentan-3-yloctylidene)cyclopentyl]heptanoate
CID 70615909
methyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate
CID 90883810
ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate
CID 54298810
methyl 7-[3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 59146006
ethyl 7-[(1R,2R)-2-hydroxy-5-octylidenecyclopentyl]-2-oxoheptanoate
CID 54357431
methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-methylheptanoate
CID 54350398
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
2-butyl-7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]heptanoic acid
CID 54166411
methyl 7-[(1R,2S)-2-(3-hydroxy-3-phenyloctyl)-5-oxocyclopentyl]heptanoate
CID 154086847
methyl 5,5-dimethylundecanoate
CID 138647692

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxy-3-methyloctylidene)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxy-3-methyloctylidene)cyclopentyl]heptanoate (CID 70615508) is methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxy-3-methyloctylidene)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxy-3-methyloctylidene)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxy-3-methyloctylidene)cyclopentyl]heptanoate is CCCCCC(C)(O)CC=C1CC[C@H](O)[C@@H]1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxy-3-methyloctylidene)cyclopentyl]heptanoate?
The InChIKey is RQGQBTKYPLUTFN-MFCMXAAESA-N. The full InChI is InChI=1S/C22H40O4/c1-4-5-10-16-22(2,25)17-15-18-13-14-20(23)19(18)11-8-6-7-9-12-21(24)26-3/h15,19-20,23,25H,4-14,16-17H2,1-3H3/t19-,20+,22?/m1/s1.
What are the key properties of methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxy-3-methyloctylidene)cyclopentyl]heptanoate?
methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxy-3-methyloctylidene)cyclopentyl]heptanoate has a molecular weight of 368.56 g/mol, XLogP of 4.92, 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-hydroxy-3-methyloctylidene)cyclopentyl]heptanoate is sourced from PubChem (CID 70615508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).