2-hydroxy-7-methyloct-6-enoic acid

C9H16O3 — CID 141345333

IUPAC2-hydroxy-7-methyloct-6-enoic acid
SMILESCC(C)=CCCCC(O)C(=O)O
InChIInChI=1S/C9H16O3/c1-7(2)5-3-4-6-8(10)9(11)12/h5,8,10H,3-4,6H2,1-2H3,(H,11,12)
InChIKeyKWLUCNOPLXSDEQ-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.57
Rot. Bonds5

About 2-hydroxy-7-methyloct-6-enoic acid

2-hydroxy-7-methyloct-6-enoic acid (PubChem CID 141345333) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-hydroxy-7-methyloct-6-enoic acid.

Molecular Properties

Compound Name2-hydroxy-7-methyloct-6-enoic acid
PubChem CID141345333
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-hydroxy-7-methyloct-6-enoic acid
SMILESCC(C)=CCCCC(O)C(=O)O
InChIInChI=1S/C9H16O3/c1-7(2)5-3-4-6-8(10)9(11)12/h5,8,10H,3-4,6H2,1-2H3,(H,11,12)
InChIKeyKWLUCNOPLXSDEQ-UHFFFAOYSA-N
XLogP1.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-hydroxy-7-methyloct-6-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-hydroxyhept-6-enoic acid
CID 55302354
2,3-dihydroxy-7-methyloct-6-enoic acid
CID 142634036
2-hydroxy-5,9-dimethyldeca-4,8-dienoic acid
CID 173203738
(2R)-2-hydroxyhexanoic acid
CID 6995511
(Z)-2,17-dihydroxyoctadec-9-enedioic acid
CID 46781328
2-(1-hydroxyethyl)-6-methylhept-5-enoic acid
CID 54182717
2-hydroxyheptanoic acid
CID 2750949
carbonic acid;2-hydroxyhexanoic acid
CID 160541051
ethane;2-hydroxyhexanoic acid
CID 20976061
2,6,6-trihydroxyhexanoic acid
CID 141129041
2-hydroxy-17-methyloctadecanoic acid
CID 23427391
2-hydroxydecanoic acid
CID 161255514

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-7-methyloct-6-enoic acid?
The IUPAC name of 2-hydroxy-7-methyloct-6-enoic acid (CID 141345333) is 2-hydroxy-7-methyloct-6-enoic acid.
What is the SMILES notation for 2-hydroxy-7-methyloct-6-enoic acid?
The canonical SMILES for 2-hydroxy-7-methyloct-6-enoic acid is CC(C)=CCCCC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-7-methyloct-6-enoic acid?
The InChIKey is KWLUCNOPLXSDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-7(2)5-3-4-6-8(10)9(11)12/h5,8,10H,3-4,6H2,1-2H3,(H,11,12).
What are the key properties of 2-hydroxy-7-methyloct-6-enoic acid?
2-hydroxy-7-methyloct-6-enoic acid has a molecular weight of 172.22 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-7-methyloct-6-enoic acid is sourced from PubChem (CID 141345333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).