4,4-dimethylhept-6-enoic acid

C9H16O2 — CID 13276152

IUPAC4,4-dimethylhept-6-enoic acid
SMILESC=CCC(C)(C)CCC(=O)O
InChIInChI=1S/C9H16O2/c1-4-6-9(2,3)7-5-8(10)11/h4H,1,5-7H2,2-3H3,(H,10,11)
InChIKeyXTGYXZZAHHTEOE-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.45
Rot. Bonds5

About 4,4-dimethylhept-6-enoic acid

4,4-dimethylhept-6-enoic acid (PubChem CID 13276152) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 4,4-dimethylhept-6-enoic acid.

Molecular Properties

Compound Name4,4-dimethylhept-6-enoic acid
PubChem CID13276152
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name4,4-dimethylhept-6-enoic acid
SMILESC=CCC(C)(C)CCC(=O)O
InChIInChI=1S/C9H16O2/c1-4-6-9(2,3)7-5-8(10)11/h4H,1,5-7H2,2-3H3,(H,10,11)
InChIKeyXTGYXZZAHHTEOE-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylhept-6-enoic acid?
The IUPAC name of 4,4-dimethylhept-6-enoic acid (CID 13276152) is 4,4-dimethylhept-6-enoic acid.
What is the SMILES notation for 4,4-dimethylhept-6-enoic acid?
The canonical SMILES for 4,4-dimethylhept-6-enoic acid is C=CCC(C)(C)CCC(=O)O.
What is the InChIKey of 4,4-dimethylhept-6-enoic acid?
The InChIKey is XTGYXZZAHHTEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-6-9(2,3)7-5-8(10)11/h4H,1,5-7H2,2-3H3,(H,10,11).
What are the key properties of 4,4-dimethylhept-6-enoic acid?
4,4-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 4,4-dimethylhept-6-enoic acid is sourced from PubChem (CID 13276152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).