2-methylhept-6-enoic acid

C8H14O2 — CID 13128941

IUPAC2-methylhept-6-enoic acid
SMILESC=CCCCC(C)C(=O)O
InChIInChI=1S/C8H14O2/c1-3-4-5-6-7(2)8(9)10/h3,7H,1,4-6H2,2H3,(H,9,10)
InChIKeyIVIKGKAWCGPRBQ-UHFFFAOYSA-N
MW142.20 g/mol
LogP2.06
Rot. Bonds5

About 2-methylhept-6-enoic acid

2-methylhept-6-enoic acid (PubChem CID 13128941) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 2-methylhept-6-enoic acid.

Molecular Properties

Compound Name2-methylhept-6-enoic acid
PubChem CID13128941
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name2-methylhept-6-enoic acid
SMILESC=CCCCC(C)C(=O)O
InChIInChI=1S/C8H14O2/c1-3-4-5-6-7(2)8(9)10/h3,7H,1,4-6H2,2H3,(H,9,10)
InChIKeyIVIKGKAWCGPRBQ-UHFFFAOYSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Citronellic acid
CID 10402
(+-)-2-n-Propyl-4-pentenoic acid
CID 104896
(6E)-8-Methyl-6-nonenoic acid
CID 5365959
(R)-(+)-citronellic acid
CID 6999957
(5Z,9Z)-14-Methyl-5,9-pentadecadienoic acid
CID 10106262
2-Cyclopentene-1-acetic acid
CID 96216
6-Heptenoic acid
CID 70705
(S)-(-)-Citronellic acid
CID 6999955
(3Z)-2-Propylpent-3-enoic acid
CID 24892812
2-(2-Methylpropyl)pent-4-enoic acid
CID 13010743
(6Z)-8-methylnon-6-enoic acid
CID 5709062
Cyclohex-2-ene-1-carboxylic acid
CID 10975489

Frequently Asked Questions

What is the IUPAC name of 2-methylhept-6-enoic acid?
The IUPAC name of 2-methylhept-6-enoic acid (CID 13128941) is 2-methylhept-6-enoic acid.
What is the SMILES notation for 2-methylhept-6-enoic acid?
The canonical SMILES for 2-methylhept-6-enoic acid is C=CCCCC(C)C(=O)O.
What is the InChIKey of 2-methylhept-6-enoic acid?
The InChIKey is IVIKGKAWCGPRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-3-4-5-6-7(2)8(9)10/h3,7H,1,4-6H2,2H3,(H,9,10).
What are the key properties of 2-methylhept-6-enoic acid?
2-methylhept-6-enoic acid has a molecular weight of 142.20 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhept-6-enoic acid is sourced from PubChem (CID 13128941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).