2-[(1R,3S,4R)-3-hydroxy-4-[(4S)-4-hydroxypentyl]-4-methylcyclohexyl]prop-2-enoic acid

C15H26O4 — CID 163067605

IUPAC2-[(1R,3S,4R)-3-hydroxy-4-[(4S)-4-hydroxypentyl]-4-methylcyclohexyl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CC[C@@](C)(CCC[C@H](C)O)[C@@H](O)C1
InChIInChI=1S/C15H26O4/c1-10(16)5-4-7-15(3)8-6-12(9-13(15)17)11(2)14(18)19/h10,12-13,16-17H,2,4-9H2,1,3H3,(H,18,19)/t10-,12+,13-,15+/m0/s1
InChIKeyJSQSEAVNUUXIBG-QMPIGLIWSA-N
MW270.37 g/mol
LogP2.35
Rot. Bonds6

About 2-[(1R,3S,4R)-3-hydroxy-4-[(4S)-4-hydroxypentyl]-4-methylcyclohexyl]prop-2-enoic acid

2-[(1R,3S,4R)-3-hydroxy-4-[(4S)-4-hydroxypentyl]-4-methylcyclohexyl]prop-2-enoic acid (PubChem CID 163067605) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-[(1R,3S,4R)-3-hydroxy-4-[(4S)-4-hydroxypentyl]-4-methylcyclohexyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1R,3S,4R)-3-hydroxy-4-[(4S)-4-hydroxypentyl]-4-methylcyclohexyl]prop-2-enoic acid
PubChem CID163067605
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name2-[(1R,3S,4R)-3-hydroxy-4-[(4S)-4-hydroxypentyl]-4-methylcyclohexyl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CC[C@@](C)(CCC[C@H](C)O)[C@@H](O)C1
InChIInChI=1S/C15H26O4/c1-10(16)5-4-7-15(3)8-6-12(9-13(15)17)11(2)14(18)19/h10,12-13,16-17H,2,4-9H2,1,3H3,(H,18,19)/t10-,12+,13-,15+/m0/s1
InChIKeyJSQSEAVNUUXIBG-QMPIGLIWSA-N
XLogP2.35
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4R)-3-hydroxy-4-[(4S)-4-hydroxypentyl]-4-methylcyclohexyl]prop-2-enoic acid?
The IUPAC name of 2-[(1R,3S,4R)-3-hydroxy-4-[(4S)-4-hydroxypentyl]-4-methylcyclohexyl]prop-2-enoic acid (CID 163067605) is 2-[(1R,3S,4R)-3-hydroxy-4-[(4S)-4-hydroxypentyl]-4-methylcyclohexyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(1R,3S,4R)-3-hydroxy-4-[(4S)-4-hydroxypentyl]-4-methylcyclohexyl]prop-2-enoic acid?
The canonical SMILES for 2-[(1R,3S,4R)-3-hydroxy-4-[(4S)-4-hydroxypentyl]-4-methylcyclohexyl]prop-2-enoic acid is C=C(C(=O)O)[C@@H]1CC[C@@](C)(CCC[C@H](C)O)[C@@H](O)C1.
What is the InChIKey of 2-[(1R,3S,4R)-3-hydroxy-4-[(4S)-4-hydroxypentyl]-4-methylcyclohexyl]prop-2-enoic acid?
The InChIKey is JSQSEAVNUUXIBG-QMPIGLIWSA-N. The full InChI is InChI=1S/C15H26O4/c1-10(16)5-4-7-15(3)8-6-12(9-13(15)17)11(2)14(18)19/h10,12-13,16-17H,2,4-9H2,1,3H3,(H,18,19)/t10-,12+,13-,15+/m0/s1.
What are the key properties of 2-[(1R,3S,4R)-3-hydroxy-4-[(4S)-4-hydroxypentyl]-4-methylcyclohexyl]prop-2-enoic acid?
2-[(1R,3S,4R)-3-hydroxy-4-[(4S)-4-hydroxypentyl]-4-methylcyclohexyl]prop-2-enoic acid has a molecular weight of 270.37 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,4R)-3-hydroxy-4-[(4S)-4-hydroxypentyl]-4-methylcyclohexyl]prop-2-enoic acid is sourced from PubChem (CID 163067605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).