2-(1-hydroxyethyl)-5-methylhex-4-enoic acid

C9H16O3 — CID 175148500

IUPAC2-(1-hydroxyethyl)-5-methylhex-4-enoic acid
SMILESCC(C)=CCC(C(=O)O)C(C)O
InChIInChI=1S/C9H16O3/c1-6(2)4-5-8(7(3)10)9(11)12/h4,7-8,10H,5H2,1-3H3,(H,11,12)
InChIKeyORLJAIORBXRLLN-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.42
Rot. Bonds4

About 2-(1-hydroxyethyl)-5-methylhex-4-enoic acid

2-(1-hydroxyethyl)-5-methylhex-4-enoic acid (PubChem CID 175148500) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-(1-hydroxyethyl)-5-methylhex-4-enoic acid.

Molecular Properties

Compound Name2-(1-hydroxyethyl)-5-methylhex-4-enoic acid
PubChem CID175148500
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-(1-hydroxyethyl)-5-methylhex-4-enoic acid
SMILESCC(C)=CCC(C(=O)O)C(C)O
InChIInChI=1S/C9H16O3/c1-6(2)4-5-8(7(3)10)9(11)12/h4,7-8,10H,5H2,1-3H3,(H,11,12)
InChIKeyORLJAIORBXRLLN-UHFFFAOYSA-N
XLogP1.42
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.42
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 2-(1-hydroxyethyl)-5-methylhex-4-enoic acid?
The IUPAC name of 2-(1-hydroxyethyl)-5-methylhex-4-enoic acid (CID 175148500) is 2-(1-hydroxyethyl)-5-methylhex-4-enoic acid.
What is the SMILES notation for 2-(1-hydroxyethyl)-5-methylhex-4-enoic acid?
The canonical SMILES for 2-(1-hydroxyethyl)-5-methylhex-4-enoic acid is CC(C)=CCC(C(=O)O)C(C)O.
What is the InChIKey of 2-(1-hydroxyethyl)-5-methylhex-4-enoic acid?
The InChIKey is ORLJAIORBXRLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-6(2)4-5-8(7(3)10)9(11)12/h4,7-8,10H,5H2,1-3H3,(H,11,12).
What are the key properties of 2-(1-hydroxyethyl)-5-methylhex-4-enoic acid?
2-(1-hydroxyethyl)-5-methylhex-4-enoic acid has a molecular weight of 172.22 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethyl)-5-methylhex-4-enoic acid is sourced from PubChem (CID 175148500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).