2-[1-hydroxy-3-[(E)-3-hydroxy-13-phenoxytridec-1-enyl]cyclohexyl]acetic acid

C27H42O5 — CID 22074457

IUPAC2-[1-hydroxy-3-[(E)-3-hydroxy-13-phenoxytridec-1-enyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(O)CCCC(/C=C/C(O)CCCCCCCCCCOc2ccccc2)C1
InChIInChI=1S/C27H42O5/c28-24(18-17-23-13-12-19-27(31,21-23)22-26(29)30)14-8-5-3-1-2-4-6-11-20-32-25-15-9-7-10-16-25/h7,9-10,15-18,23-24,28,31H,1-6,8,11-14,19-22H2,(H,29,30)/b18-17+
InChIKeyRYYANXBVCQOMMW-ISLYRVAYSA-N
MW446.63 g/mol
LogP5.89
Rot. Bonds16

About 2-[1-hydroxy-3-[(E)-3-hydroxy-13-phenoxytridec-1-enyl]cyclohexyl]acetic acid

2-[1-hydroxy-3-[(E)-3-hydroxy-13-phenoxytridec-1-enyl]cyclohexyl]acetic acid (PubChem CID 22074457) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is 2-[1-hydroxy-3-[(E)-3-hydroxy-13-phenoxytridec-1-enyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-hydroxy-3-[(E)-3-hydroxy-13-phenoxytridec-1-enyl]cyclohexyl]acetic acid
PubChem CID22074457
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name2-[1-hydroxy-3-[(E)-3-hydroxy-13-phenoxytridec-1-enyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(O)CCCC(/C=C/C(O)CCCCCCCCCCOc2ccccc2)C1
InChIInChI=1S/C27H42O5/c28-24(18-17-23-13-12-19-27(31,21-23)22-26(29)30)14-8-5-3-1-2-4-6-11-20-32-25-15-9-7-10-16-25/h7,9-10,15-18,23-24,28,31H,1-6,8,11-14,19-22H2,(H,29,30)/b18-17+
InChIKeyRYYANXBVCQOMMW-ISLYRVAYSA-N
XLogP5.89
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 55.89
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-3-[(E)-3-hydroxy-13-phenoxytridec-1-enyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-hydroxy-3-[(E)-3-hydroxy-13-phenoxytridec-1-enyl]cyclohexyl]acetic acid (CID 22074457) is 2-[1-hydroxy-3-[(E)-3-hydroxy-13-phenoxytridec-1-enyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-hydroxy-3-[(E)-3-hydroxy-13-phenoxytridec-1-enyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-hydroxy-3-[(E)-3-hydroxy-13-phenoxytridec-1-enyl]cyclohexyl]acetic acid is O=C(O)CC1(O)CCCC(/C=C/C(O)CCCCCCCCCCOc2ccccc2)C1.
What is the InChIKey of 2-[1-hydroxy-3-[(E)-3-hydroxy-13-phenoxytridec-1-enyl]cyclohexyl]acetic acid?
The InChIKey is RYYANXBVCQOMMW-ISLYRVAYSA-N. The full InChI is InChI=1S/C27H42O5/c28-24(18-17-23-13-12-19-27(31,21-23)22-26(29)30)14-8-5-3-1-2-4-6-11-20-32-25-15-9-7-10-16-25/h7,9-10,15-18,23-24,28,31H,1-6,8,11-14,19-22H2,(H,29,30)/b18-17+.
What are the key properties of 2-[1-hydroxy-3-[(E)-3-hydroxy-13-phenoxytridec-1-enyl]cyclohexyl]acetic acid?
2-[1-hydroxy-3-[(E)-3-hydroxy-13-phenoxytridec-1-enyl]cyclohexyl]acetic acid has a molecular weight of 446.63 g/mol, XLogP of 5.89, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-3-[(E)-3-hydroxy-13-phenoxytridec-1-enyl]cyclohexyl]acetic acid is sourced from PubChem (CID 22074457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).