2-cyclohexa-2,4-dien-1-yl-2-(hydroxymethyl)-4-methylpentanoic acid

C13H20O3 — CID 70627080

IUPAC2-cyclohexa-2,4-dien-1-yl-2-(hydroxymethyl)-4-methylpentanoic acid
SMILESCC(C)CC(CO)(C(=O)O)C1C=CC=CC1
InChIInChI=1S/C13H20O3/c1-10(2)8-13(9-14,12(15)16)11-6-4-3-5-7-11/h3-6,10-11,14H,7-9H2,1-2H3,(H,15,16)
InChIKeyODDUCKILOQPIGS-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.23
Rot. Bonds5

About 2-cyclohexa-2,4-dien-1-yl-2-(hydroxymethyl)-4-methylpentanoic acid

2-cyclohexa-2,4-dien-1-yl-2-(hydroxymethyl)-4-methylpentanoic acid (PubChem CID 70627080) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-yl-2-(hydroxymethyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-cyclohexa-2,4-dien-1-yl-2-(hydroxymethyl)-4-methylpentanoic acid
PubChem CID70627080
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2-cyclohexa-2,4-dien-1-yl-2-(hydroxymethyl)-4-methylpentanoic acid
SMILESCC(C)CC(CO)(C(=O)O)C1C=CC=CC1
InChIInChI=1S/C13H20O3/c1-10(2)8-13(9-14,12(15)16)11-6-4-3-5-7-11/h3-6,10-11,14H,7-9H2,1-2H3,(H,15,16)
InChIKeyODDUCKILOQPIGS-UHFFFAOYSA-N
XLogP2.23
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-yl-2-(hydroxymethyl)-4-methylpentanoic acid?
The IUPAC name of 2-cyclohexa-2,4-dien-1-yl-2-(hydroxymethyl)-4-methylpentanoic acid (CID 70627080) is 2-cyclohexa-2,4-dien-1-yl-2-(hydroxymethyl)-4-methylpentanoic acid.
What is the SMILES notation for 2-cyclohexa-2,4-dien-1-yl-2-(hydroxymethyl)-4-methylpentanoic acid?
The canonical SMILES for 2-cyclohexa-2,4-dien-1-yl-2-(hydroxymethyl)-4-methylpentanoic acid is CC(C)CC(CO)(C(=O)O)C1C=CC=CC1.
What is the InChIKey of 2-cyclohexa-2,4-dien-1-yl-2-(hydroxymethyl)-4-methylpentanoic acid?
The InChIKey is ODDUCKILOQPIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-10(2)8-13(9-14,12(15)16)11-6-4-3-5-7-11/h3-6,10-11,14H,7-9H2,1-2H3,(H,15,16).
What are the key properties of 2-cyclohexa-2,4-dien-1-yl-2-(hydroxymethyl)-4-methylpentanoic acid?
2-cyclohexa-2,4-dien-1-yl-2-(hydroxymethyl)-4-methylpentanoic acid has a molecular weight of 224.30 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,4-dien-1-yl-2-(hydroxymethyl)-4-methylpentanoic acid is sourced from PubChem (CID 70627080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).