2,2-dimethylhept-6-enoic acid

C9H16O2 — CID 15680403

IUPAC2,2-dimethylhept-6-enoic acid
SMILESC=CCCCC(C)(C)C(=O)O
InChIInChI=1S/C9H16O2/c1-4-5-6-7-9(2,3)8(10)11/h4H,1,5-7H2,2-3H3,(H,10,11)
InChIKeyMAJUYBYWDDTLMO-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.45
Rot. Bonds5

About 2,2-dimethylhept-6-enoic acid

2,2-dimethylhept-6-enoic acid (PubChem CID 15680403) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 2,2-dimethylhept-6-enoic acid.

Molecular Properties

Compound Name2,2-dimethylhept-6-enoic acid
PubChem CID15680403
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name2,2-dimethylhept-6-enoic acid
SMILESC=CCCCC(C)(C)C(=O)O
InChIInChI=1S/C9H16O2/c1-4-5-6-7-9(2,3)8(10)11/h4H,1,5-7H2,2-3H3,(H,10,11)
InChIKeyMAJUYBYWDDTLMO-UHFFFAOYSA-N
XLogP2.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.45
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

(+-)-2-n-Propyl-4-pentenoic acid
CID 104896
2-(2-Methylpropyl)pent-4-enoic acid
CID 13010743
1-(Prop-2-en-1-yl)cyclobutane-1-carboxylic acid
CID 54460225
2,2-Diethylpent-4-enoic acid
CID 71374933
1-Methylcyclohex-2-ene-1-carboxylic acid
CID 3427459
2,2,4-trimethylpent-4-enoic Acid
CID 10920617
2,2-Dimethyl-5-hexenoic acid
CID 10582886
3-Ethenyl-3,7-dimethyloct-6-enoic acid
CID 13128171
3,3-Dimethylhex-5-enoic acid
CID 12676510
1-Ethenylcyclopentane-1-carboxylic acid
CID 17802802
1-Methyl-3-methylidenecyclopentane-1-carboxylic acid
CID 18614396
2-ethylhex-5-enoic Acid
CID 10630604

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylhept-6-enoic acid?
The IUPAC name of 2,2-dimethylhept-6-enoic acid (CID 15680403) is 2,2-dimethylhept-6-enoic acid.
What is the SMILES notation for 2,2-dimethylhept-6-enoic acid?
The canonical SMILES for 2,2-dimethylhept-6-enoic acid is C=CCCCC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethylhept-6-enoic acid?
The InChIKey is MAJUYBYWDDTLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-5-6-7-9(2,3)8(10)11/h4H,1,5-7H2,2-3H3,(H,10,11).
What are the key properties of 2,2-dimethylhept-6-enoic acid?
2,2-dimethylhept-6-enoic acid has a molecular weight of 156.22 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylhept-6-enoic acid is sourced from PubChem (CID 15680403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).