3,6-dimethylhept-6-enoic acid

C9H16O2 — CID 114477602

IUPAC3,6-dimethylhept-6-enoic acid
SMILESC=C(C)CCC(C)CC(=O)O
InChIInChI=1S/C9H16O2/c1-7(2)4-5-8(3)6-9(10)11/h8H,1,4-6H2,2-3H3,(H,10,11)
InChIKeyUECGWZANCFVCSN-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.45
Rot. Bonds5

About 3,6-dimethylhept-6-enoic acid

3,6-dimethylhept-6-enoic acid (PubChem CID 114477602) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 3,6-dimethylhept-6-enoic acid.

Molecular Properties

Compound Name3,6-dimethylhept-6-enoic acid
PubChem CID114477602
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name3,6-dimethylhept-6-enoic acid
SMILESC=C(C)CCC(C)CC(=O)O
InChIInChI=1S/C9H16O2/c1-7(2)4-5-8(3)6-9(10)11/h8H,1,4-6H2,2-3H3,(H,10,11)
InChIKeyUECGWZANCFVCSN-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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Related Compounds

3-methylhexanedioic acid;dihydrobromide
CID 172737269
6-methyl-3-prop-1-en-2-ylhept-6-enoic acid
CID 175242671
formic acid;3-methylhexanedioic acid
CID 91009352
(2S)-2,5-dimethylhex-5-enoic acid
CID 94864508
3-methylicosanedioic acid
CID 87117627
(3R)-3-methyltetradecanedioic acid
CID 142577447
(3S)-3-methylhept-6-enoic acid
CID 11815469
3,6,7,10-tetramethyldodecanoic acid
CID 142282769
strontium;hydride;3-methylpentanedioic acid
CID 173490798
4-(2,4-dimethylpent-4-enoylamino)pentanoic acid
CID 120689381
(3R)-4-amino-3-methylbutanoic acid;hydrochloride
CID 87721123
4-amino-3-methylbutanoic acid;2-methylpropane
CID 143811203

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethylhept-6-enoic acid?
The IUPAC name of 3,6-dimethylhept-6-enoic acid (CID 114477602) is 3,6-dimethylhept-6-enoic acid.
What is the SMILES notation for 3,6-dimethylhept-6-enoic acid?
The canonical SMILES for 3,6-dimethylhept-6-enoic acid is C=C(C)CCC(C)CC(=O)O.
What is the InChIKey of 3,6-dimethylhept-6-enoic acid?
The InChIKey is UECGWZANCFVCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-7(2)4-5-8(3)6-9(10)11/h8H,1,4-6H2,2-3H3,(H,10,11).
What are the key properties of 3,6-dimethylhept-6-enoic acid?
3,6-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 3,6-dimethylhept-6-enoic acid is sourced from PubChem (CID 114477602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).