(4E)-4-[(5S)-5-hydroxy-4-methylcyclohex-3-en-1-ylidene]pentanoic acid

C12H18O3 — CID 139590229

IUPAC(4E)-4-[(5S)-5-hydroxy-4-methylcyclohex-3-en-1-ylidene]pentanoic acid
SMILESCC1=CC/C(=C(/C)CCC(=O)O)C[C@@H]1O
InChIInChI=1S/C12H18O3/c1-8(4-6-12(14)15)10-5-3-9(2)11(13)7-10/h3,11,13H,4-7H2,1-2H3,(H,14,15)/b10-8+/t11-/m0/s1
InChIKeyXCXSPPWWZZBZIG-UQSGXBNBSA-N
MW210.27 g/mol
LogP2.27
Rot. Bonds3

About (4E)-4-[(5S)-5-hydroxy-4-methylcyclohex-3-en-1-ylidene]pentanoic acid

(4E)-4-[(5S)-5-hydroxy-4-methylcyclohex-3-en-1-ylidene]pentanoic acid (PubChem CID 139590229) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (4E)-4-[(5S)-5-hydroxy-4-methylcyclohex-3-en-1-ylidene]pentanoic acid.

Molecular Properties

Compound Name(4E)-4-[(5S)-5-hydroxy-4-methylcyclohex-3-en-1-ylidene]pentanoic acid
PubChem CID139590229
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(4E)-4-[(5S)-5-hydroxy-4-methylcyclohex-3-en-1-ylidene]pentanoic acid
SMILESCC1=CC/C(=C(/C)CCC(=O)O)C[C@@H]1O
InChIInChI=1S/C12H18O3/c1-8(4-6-12(14)15)10-5-3-9(2)11(13)7-10/h3,11,13H,4-7H2,1-2H3,(H,14,15)/b10-8+/t11-/m0/s1
InChIKeyXCXSPPWWZZBZIG-UQSGXBNBSA-N
XLogP2.27
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (4E)-4-[(5S)-5-hydroxy-4-methylcyclohex-3-en-1-ylidene]pentanoic acid?
The IUPAC name of (4E)-4-[(5S)-5-hydroxy-4-methylcyclohex-3-en-1-ylidene]pentanoic acid (CID 139590229) is (4E)-4-[(5S)-5-hydroxy-4-methylcyclohex-3-en-1-ylidene]pentanoic acid.
What is the SMILES notation for (4E)-4-[(5S)-5-hydroxy-4-methylcyclohex-3-en-1-ylidene]pentanoic acid?
The canonical SMILES for (4E)-4-[(5S)-5-hydroxy-4-methylcyclohex-3-en-1-ylidene]pentanoic acid is CC1=CC/C(=C(/C)CCC(=O)O)C[C@@H]1O.
What is the InChIKey of (4E)-4-[(5S)-5-hydroxy-4-methylcyclohex-3-en-1-ylidene]pentanoic acid?
The InChIKey is XCXSPPWWZZBZIG-UQSGXBNBSA-N. The full InChI is InChI=1S/C12H18O3/c1-8(4-6-12(14)15)10-5-3-9(2)11(13)7-10/h3,11,13H,4-7H2,1-2H3,(H,14,15)/b10-8+/t11-/m0/s1.
What are the key properties of (4E)-4-[(5S)-5-hydroxy-4-methylcyclohex-3-en-1-ylidene]pentanoic acid?
(4E)-4-[(5S)-5-hydroxy-4-methylcyclohex-3-en-1-ylidene]pentanoic acid has a molecular weight of 210.27 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5S)-5-hydroxy-4-methylcyclohex-3-en-1-ylidene]pentanoic acid is sourced from PubChem (CID 139590229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).