(2R,3R)-2-cyclopentyl-2-hydroxy-7,7-dimethyl-4-oxo-3-pent-2-enylundecanoic acid

C23H40O4 — CID 57112137

IUPAC(2R,3R)-2-cyclopentyl-2-hydroxy-7,7-dimethyl-4-oxo-3-pent-2-enylundecanoic acid
SMILESCCC=CC[C@@H](C(=O)CCC(C)(C)CCCC)[C@@](O)(C(=O)O)C1CCCC1
InChIInChI=1S/C23H40O4/c1-5-7-9-14-19(20(24)15-17-22(3,4)16-8-6-2)23(27,21(25)26)18-12-10-11-13-18/h7,9,18-19,27H,5-6,8,10-17H2,1-4H3,(H,25,26)/t19-,23+/m0/s1
InChIKeyTZTPOSWRMMZRQC-WMZHIEFXSA-N
MW380.57 g/mol
LogP5.53
Rot. Bonds13

About (2R,3R)-2-cyclopentyl-2-hydroxy-7,7-dimethyl-4-oxo-3-pent-2-enylundecanoic acid

(2R,3R)-2-cyclopentyl-2-hydroxy-7,7-dimethyl-4-oxo-3-pent-2-enylundecanoic acid (PubChem CID 57112137) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is (2R,3R)-2-cyclopentyl-2-hydroxy-7,7-dimethyl-4-oxo-3-pent-2-enylundecanoic acid.

Molecular Properties

Compound Name(2R,3R)-2-cyclopentyl-2-hydroxy-7,7-dimethyl-4-oxo-3-pent-2-enylundecanoic acid
PubChem CID57112137
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name(2R,3R)-2-cyclopentyl-2-hydroxy-7,7-dimethyl-4-oxo-3-pent-2-enylundecanoic acid
SMILESCCC=CC[C@@H](C(=O)CCC(C)(C)CCCC)[C@@](O)(C(=O)O)C1CCCC1
InChIInChI=1S/C23H40O4/c1-5-7-9-14-19(20(24)15-17-22(3,4)16-8-6-2)23(27,21(25)26)18-12-10-11-13-18/h7,9,18-19,27H,5-6,8,10-17H2,1-4H3,(H,25,26)/t19-,23+/m0/s1
InChIKeyTZTPOSWRMMZRQC-WMZHIEFXSA-N
XLogP5.53
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-cyclopentyl-2-hydroxy-7,7-dimethyl-4-oxo-3-pent-2-enylundecanoic acid?
The IUPAC name of (2R,3R)-2-cyclopentyl-2-hydroxy-7,7-dimethyl-4-oxo-3-pent-2-enylundecanoic acid (CID 57112137) is (2R,3R)-2-cyclopentyl-2-hydroxy-7,7-dimethyl-4-oxo-3-pent-2-enylundecanoic acid.
What is the SMILES notation for (2R,3R)-2-cyclopentyl-2-hydroxy-7,7-dimethyl-4-oxo-3-pent-2-enylundecanoic acid?
The canonical SMILES for (2R,3R)-2-cyclopentyl-2-hydroxy-7,7-dimethyl-4-oxo-3-pent-2-enylundecanoic acid is CCC=CC[C@@H](C(=O)CCC(C)(C)CCCC)[C@@](O)(C(=O)O)C1CCCC1.
What is the InChIKey of (2R,3R)-2-cyclopentyl-2-hydroxy-7,7-dimethyl-4-oxo-3-pent-2-enylundecanoic acid?
The InChIKey is TZTPOSWRMMZRQC-WMZHIEFXSA-N. The full InChI is InChI=1S/C23H40O4/c1-5-7-9-14-19(20(24)15-17-22(3,4)16-8-6-2)23(27,21(25)26)18-12-10-11-13-18/h7,9,18-19,27H,5-6,8,10-17H2,1-4H3,(H,25,26)/t19-,23+/m0/s1.
What are the key properties of (2R,3R)-2-cyclopentyl-2-hydroxy-7,7-dimethyl-4-oxo-3-pent-2-enylundecanoic acid?
(2R,3R)-2-cyclopentyl-2-hydroxy-7,7-dimethyl-4-oxo-3-pent-2-enylundecanoic acid has a molecular weight of 380.57 g/mol, XLogP of 5.53, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-cyclopentyl-2-hydroxy-7,7-dimethyl-4-oxo-3-pent-2-enylundecanoic acid is sourced from PubChem (CID 57112137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).