(E)-6,6-dimethylhept-2-enoic acid

C9H16O2 — CID 116865891

IUPAC(E)-6,6-dimethylhept-2-enoic acid
SMILESCC(C)(C)CC/C=C/C(=O)O
InChIInChI=1S/C9H16O2/c1-9(2,3)7-5-4-6-8(10)11/h4,6H,5,7H2,1-3H3,(H,10,11)/b6-4+
InChIKeyCHRNXXQMIHGHBB-GQCTYLIASA-N
MW156.22 g/mol
LogP2.45
Rot. Bonds3

About (E)-6,6-dimethylhept-2-enoic acid

(E)-6,6-dimethylhept-2-enoic acid (PubChem CID 116865891) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (E)-6,6-dimethylhept-2-enoic acid.

Molecular Properties

Compound Name(E)-6,6-dimethylhept-2-enoic acid
PubChem CID116865891
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(E)-6,6-dimethylhept-2-enoic acid
SMILESCC(C)(C)CC/C=C/C(=O)O
InChIInChI=1S/C9H16O2/c1-9(2,3)7-5-4-6-8(10)11/h4,6H,5,7H2,1-3H3,(H,10,11)/b6-4+
InChIKeyCHRNXXQMIHGHBB-GQCTYLIASA-N
XLogP2.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Geranic acid
CID 5275520
trans-2-Octenoic acid
CID 5282714
3,7-Dimethylocta-2,6-dienoic acid
CID 9989
2-Nonenoic acid
CID 97730
2-Octenoic acid
CID 5282713
Neranic acid
CID 5312583
Nonenoic acid
CID 5312586
Farnesoic acid
CID 5275507
cis-11-Methyl-2-dodecenoic acid
CID 11469920
Oct-2-enoic acid
CID 73850
cis-2-Nonenoic acid
CID 5282722
(2~{E},4~{E},6~{S})-4,6-dimethyldeca-2,4-dienoic acid
CID 121012351

Frequently Asked Questions

What is the IUPAC name of (E)-6,6-dimethylhept-2-enoic acid?
The IUPAC name of (E)-6,6-dimethylhept-2-enoic acid (CID 116865891) is (E)-6,6-dimethylhept-2-enoic acid.
What is the SMILES notation for (E)-6,6-dimethylhept-2-enoic acid?
The canonical SMILES for (E)-6,6-dimethylhept-2-enoic acid is CC(C)(C)CC/C=C/C(=O)O.
What is the InChIKey of (E)-6,6-dimethylhept-2-enoic acid?
The InChIKey is CHRNXXQMIHGHBB-GQCTYLIASA-N. The full InChI is InChI=1S/C9H16O2/c1-9(2,3)7-5-4-6-8(10)11/h4,6H,5,7H2,1-3H3,(H,10,11)/b6-4+.
What are the key properties of (E)-6,6-dimethylhept-2-enoic acid?
(E)-6,6-dimethylhept-2-enoic acid has a molecular weight of 156.22 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6,6-dimethylhept-2-enoic acid is sourced from PubChem (CID 116865891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).