2-[(1S,3S)-2-ethyl-1-hydroxy-3-(3-hydroxy-7-phenylhept-1-enyl)cyclohexyl]acetic acid

C23H34O4 — CID 56974899

IUPAC2-[(1S,3S)-2-ethyl-1-hydroxy-3-(3-hydroxy-7-phenylhept-1-enyl)cyclohexyl]acetic acid
SMILESCCC1C(C=CC(O)CCCCc2ccccc2)CCC[C@]1(O)CC(=O)O
InChIInChI=1S/C23H34O4/c1-2-21-19(12-8-16-23(21,27)17-22(25)26)14-15-20(24)13-7-6-11-18-9-4-3-5-10-18/h3-5,9-10,14-15,19-21,24,27H,2,6-8,11-13,16-17H2,1H3,(H,25,26)/t19?,20?,21?,23-/m0/s1
InChIKeyQJFFDZWLTDYDRF-FTKYIGPGSA-N
MW374.52 g/mol
LogP4.35
Rot. Bonds10

About 2-[(1S,3S)-2-ethyl-1-hydroxy-3-(3-hydroxy-7-phenylhept-1-enyl)cyclohexyl]acetic acid

2-[(1S,3S)-2-ethyl-1-hydroxy-3-(3-hydroxy-7-phenylhept-1-enyl)cyclohexyl]acetic acid (PubChem CID 56974899) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is 2-[(1S,3S)-2-ethyl-1-hydroxy-3-(3-hydroxy-7-phenylhept-1-enyl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,3S)-2-ethyl-1-hydroxy-3-(3-hydroxy-7-phenylhept-1-enyl)cyclohexyl]acetic acid
PubChem CID56974899
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name2-[(1S,3S)-2-ethyl-1-hydroxy-3-(3-hydroxy-7-phenylhept-1-enyl)cyclohexyl]acetic acid
SMILESCCC1C(C=CC(O)CCCCc2ccccc2)CCC[C@]1(O)CC(=O)O
InChIInChI=1S/C23H34O4/c1-2-21-19(12-8-16-23(21,27)17-22(25)26)14-15-20(24)13-7-6-11-18-9-4-3-5-10-18/h3-5,9-10,14-15,19-21,24,27H,2,6-8,11-13,16-17H2,1H3,(H,25,26)/t19?,20?,21?,23-/m0/s1
InChIKeyQJFFDZWLTDYDRF-FTKYIGPGSA-N
XLogP4.35
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S)-2-ethyl-1-hydroxy-3-(3-hydroxy-7-phenylhept-1-enyl)cyclohexyl]acetic acid?
The IUPAC name of 2-[(1S,3S)-2-ethyl-1-hydroxy-3-(3-hydroxy-7-phenylhept-1-enyl)cyclohexyl]acetic acid (CID 56974899) is 2-[(1S,3S)-2-ethyl-1-hydroxy-3-(3-hydroxy-7-phenylhept-1-enyl)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1S,3S)-2-ethyl-1-hydroxy-3-(3-hydroxy-7-phenylhept-1-enyl)cyclohexyl]acetic acid?
The canonical SMILES for 2-[(1S,3S)-2-ethyl-1-hydroxy-3-(3-hydroxy-7-phenylhept-1-enyl)cyclohexyl]acetic acid is CCC1C(C=CC(O)CCCCc2ccccc2)CCC[C@]1(O)CC(=O)O.
What is the InChIKey of 2-[(1S,3S)-2-ethyl-1-hydroxy-3-(3-hydroxy-7-phenylhept-1-enyl)cyclohexyl]acetic acid?
The InChIKey is QJFFDZWLTDYDRF-FTKYIGPGSA-N. The full InChI is InChI=1S/C23H34O4/c1-2-21-19(12-8-16-23(21,27)17-22(25)26)14-15-20(24)13-7-6-11-18-9-4-3-5-10-18/h3-5,9-10,14-15,19-21,24,27H,2,6-8,11-13,16-17H2,1H3,(H,25,26)/t19?,20?,21?,23-/m0/s1.
What are the key properties of 2-[(1S,3S)-2-ethyl-1-hydroxy-3-(3-hydroxy-7-phenylhept-1-enyl)cyclohexyl]acetic acid?
2-[(1S,3S)-2-ethyl-1-hydroxy-3-(3-hydroxy-7-phenylhept-1-enyl)cyclohexyl]acetic acid has a molecular weight of 374.52 g/mol, XLogP of 4.35, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S)-2-ethyl-1-hydroxy-3-(3-hydroxy-7-phenylhept-1-enyl)cyclohexyl]acetic acid is sourced from PubChem (CID 56974899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).