3-hydroxy-2-methylhept-6-enoic acid

C8H14O3 — CID 14924162

IUPAC3-hydroxy-2-methylhept-6-enoic acid
SMILESC=CCCC(O)C(C)C(=O)O
InChIInChI=1S/C8H14O3/c1-3-4-5-7(9)6(2)8(10)11/h3,6-7,9H,1,4-5H2,2H3,(H,10,11)
InChIKeyXRCUITALSVXVTA-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.03
Rot. Bonds5

About 3-hydroxy-2-methylhept-6-enoic acid

3-hydroxy-2-methylhept-6-enoic acid (PubChem CID 14924162) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 3-hydroxy-2-methylhept-6-enoic acid.

Molecular Properties

Compound Name3-hydroxy-2-methylhept-6-enoic acid
PubChem CID14924162
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name3-hydroxy-2-methylhept-6-enoic acid
SMILESC=CCCC(O)C(C)C(=O)O
InChIInChI=1S/C8H14O3/c1-3-4-5-7(9)6(2)8(10)11/h3,6-7,9H,1,4-5H2,2H3,(H,10,11)
InChIKeyXRCUITALSVXVTA-UHFFFAOYSA-N
XLogP1.03
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.03
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 3-hydroxy-2-methylhept-6-enoic acid?
The IUPAC name of 3-hydroxy-2-methylhept-6-enoic acid (CID 14924162) is 3-hydroxy-2-methylhept-6-enoic acid.
What is the SMILES notation for 3-hydroxy-2-methylhept-6-enoic acid?
The canonical SMILES for 3-hydroxy-2-methylhept-6-enoic acid is C=CCCC(O)C(C)C(=O)O.
What is the InChIKey of 3-hydroxy-2-methylhept-6-enoic acid?
The InChIKey is XRCUITALSVXVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-4-5-7(9)6(2)8(10)11/h3,6-7,9H,1,4-5H2,2H3,(H,10,11).
What are the key properties of 3-hydroxy-2-methylhept-6-enoic acid?
3-hydroxy-2-methylhept-6-enoic acid has a molecular weight of 158.20 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methylhept-6-enoic acid is sourced from PubChem (CID 14924162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).