3,3-dimethylhept-5-enoic acid

C9H16O2 — CID 91004429

IUPAC3,3-dimethylhept-5-enoic acid
SMILESCC=CCC(C)(C)CC(=O)O
InChIInChI=1S/C9H16O2/c1-4-5-6-9(2,3)7-8(10)11/h4-5H,6-7H2,1-3H3,(H,10,11)
InChIKeyNYWBXCZNICGYAV-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.45
Rot. Bonds4

About 3,3-dimethylhept-5-enoic acid

3,3-dimethylhept-5-enoic acid (PubChem CID 91004429) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 3,3-dimethylhept-5-enoic acid.

Molecular Properties

Compound Name3,3-dimethylhept-5-enoic acid
PubChem CID91004429
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name3,3-dimethylhept-5-enoic acid
SMILESCC=CCC(C)(C)CC(=O)O
InChIInChI=1S/C9H16O2/c1-4-5-6-9(2,3)7-8(10)11/h4-5H,6-7H2,1-3H3,(H,10,11)
InChIKeyNYWBXCZNICGYAV-UHFFFAOYSA-N
XLogP2.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
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 3,3-dimethylhept-5-enoic acid?
The IUPAC name of 3,3-dimethylhept-5-enoic acid (CID 91004429) is 3,3-dimethylhept-5-enoic acid.
What is the SMILES notation for 3,3-dimethylhept-5-enoic acid?
The canonical SMILES for 3,3-dimethylhept-5-enoic acid is CC=CCC(C)(C)CC(=O)O.
What is the InChIKey of 3,3-dimethylhept-5-enoic acid?
The InChIKey is NYWBXCZNICGYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-5-6-9(2,3)7-8(10)11/h4-5H,6-7H2,1-3H3,(H,10,11).
What are the key properties of 3,3-dimethylhept-5-enoic acid?
3,3-dimethylhept-5-enoic acid has a molecular weight of 156.22 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylhept-5-enoic acid is sourced from PubChem (CID 91004429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).