cis-(1R,2R)-2-[4-[(1R,2S)-2-[(3S)-3-hydroxy-4,4-dimethyloctyl]-5-oxocyclopent-3-en-1-yl]butyl]cyclopropane-1-carboxylic acid

C23H38O4 — CID 70575111

IUPACcis-(1R,2R)-2-[4-[(1R,2S)-2-[(3S)-3-hydroxy-4,4-dimethyloctyl]-5-oxocyclopent-3-en-1-yl]butyl]cyclopropane-1-carboxylic acid
SMILESCCCCC(C)(C)[C@@H](O)CC[C@H]1C=CC(=O)[C@@H]1CCCC[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C23H38O4/c1-4-5-14-23(2,3)21(25)13-11-16-10-12-20(24)18(16)9-7-6-8-17-15-19(17)22(26)27/h10,12,16-19,21,25H,4-9,11,13-15H2,1-3H3,(H,26,27)/t16-,17-,18-,19-,21+/m1/s1
InChIKeyIKDHYTZHXPDYOL-FKAKKMJLSA-N
MW378.55 g/mol
LogP5.00
Rot. Bonds13

About cis-(1R,2R)-2-[4-[(1R,2S)-2-[(3S)-3-hydroxy-4,4-dimethyloctyl]-5-oxocyclopent-3-en-1-yl]butyl]cyclopropane-1-carboxylic acid

cis-(1R,2R)-2-[4-[(1R,2S)-2-[(3S)-3-hydroxy-4,4-dimethyloctyl]-5-oxocyclopent-3-en-1-yl]butyl]cyclopropane-1-carboxylic acid (PubChem CID 70575111) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is cis-(1R,2R)-2-[4-[(1R,2S)-2-[(3S)-3-hydroxy-4,4-dimethyloctyl]-5-oxocyclopent-3-en-1-yl]butyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2R)-2-[4-[(1R,2S)-2-[(3S)-3-hydroxy-4,4-dimethyloctyl]-5-oxocyclopent-3-en-1-yl]butyl]cyclopropane-1-carboxylic acid
PubChem CID70575111
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Namecis-(1R,2R)-2-[4-[(1R,2S)-2-[(3S)-3-hydroxy-4,4-dimethyloctyl]-5-oxocyclopent-3-en-1-yl]butyl]cyclopropane-1-carboxylic acid
SMILESCCCCC(C)(C)[C@@H](O)CC[C@H]1C=CC(=O)[C@@H]1CCCC[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C23H38O4/c1-4-5-14-23(2,3)21(25)13-11-16-10-12-20(24)18(16)9-7-6-8-17-15-19(17)22(26)27/h10,12,16-19,21,25H,4-9,11,13-15H2,1-3H3,(H,26,27)/t16-,17-,18-,19-,21+/m1/s1
InChIKeyIKDHYTZHXPDYOL-FKAKKMJLSA-N
XLogP5.00
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2R)-2-[(Z)-4-[(1R,2S)-2-[(3R,4R)-3-hydroxy-4-methyloctyl]-5-oxocyclopent-3-en-1-yl]but-2-enyl]cyclopropane-1-carboxylic acid
CID 70573868
7-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 138525838
3-hydroxy-7-[(1S,2R,3R)-3-hydroxy-2-(3-hydroxy-4,4-dimethyloctyl)cyclopentyl]heptanoic acid
CID 57295914
4-[7-[(1R,2S)-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptoxy]-4-oxobutanoic acid
CID 56978500
(4-oxo-5-pentylcyclopent-2-en-1-yl) acetate
CID 14097491
2-[5-[(2R,3R)-3-octyl-5-oxabicyclo[2.1.1]hexan-2-yl]pentyl]cyclopropane-1-carboxylic acid
CID 22816193
7-[2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 59124360
7-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 5280714
4-[(1E,3E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloctyl]cyclopentyl]hepta-1,3-dienoxy]-4-oxobutanoic acid
CID 88764871
methyl (Z)-7-[2-(3-hydroxy-4,4-dimethyloctyl)-5-oxocyclopentyl]hept-5-enoate
CID 70601351
8-[2-(hydroxymethyl)-5-oxocyclopent-3-en-1-yl]octanoic acid
CID 57140099
8-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]-2-oxooctanoic acid
CID 53394063

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[4-[(1R,2S)-2-[(3S)-3-hydroxy-4,4-dimethyloctyl]-5-oxocyclopent-3-en-1-yl]butyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2R)-2-[4-[(1R,2S)-2-[(3S)-3-hydroxy-4,4-dimethyloctyl]-5-oxocyclopent-3-en-1-yl]butyl]cyclopropane-1-carboxylic acid (CID 70575111) is cis-(1R,2R)-2-[4-[(1R,2S)-2-[(3S)-3-hydroxy-4,4-dimethyloctyl]-5-oxocyclopent-3-en-1-yl]butyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2R)-2-[4-[(1R,2S)-2-[(3S)-3-hydroxy-4,4-dimethyloctyl]-5-oxocyclopent-3-en-1-yl]butyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2R)-2-[4-[(1R,2S)-2-[(3S)-3-hydroxy-4,4-dimethyloctyl]-5-oxocyclopent-3-en-1-yl]butyl]cyclopropane-1-carboxylic acid is CCCCC(C)(C)[C@@H](O)CC[C@H]1C=CC(=O)[C@@H]1CCCC[C@@H]1C[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2R)-2-[4-[(1R,2S)-2-[(3S)-3-hydroxy-4,4-dimethyloctyl]-5-oxocyclopent-3-en-1-yl]butyl]cyclopropane-1-carboxylic acid?
The InChIKey is IKDHYTZHXPDYOL-FKAKKMJLSA-N. The full InChI is InChI=1S/C23H38O4/c1-4-5-14-23(2,3)21(25)13-11-16-10-12-20(24)18(16)9-7-6-8-17-15-19(17)22(26)27/h10,12,16-19,21,25H,4-9,11,13-15H2,1-3H3,(H,26,27)/t16-,17-,18-,19-,21+/m1/s1.
What are the key properties of cis-(1R,2R)-2-[4-[(1R,2S)-2-[(3S)-3-hydroxy-4,4-dimethyloctyl]-5-oxocyclopent-3-en-1-yl]butyl]cyclopropane-1-carboxylic acid?
cis-(1R,2R)-2-[4-[(1R,2S)-2-[(3S)-3-hydroxy-4,4-dimethyloctyl]-5-oxocyclopent-3-en-1-yl]butyl]cyclopropane-1-carboxylic acid has a molecular weight of 378.55 g/mol, XLogP of 5.00, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-[4-[(1R,2S)-2-[(3S)-3-hydroxy-4,4-dimethyloctyl]-5-oxocyclopent-3-en-1-yl]butyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70575111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).