2-ethenyl-2,5-dimethylhept-6-enoic acid

C11H18O2 — CID 14940594

IUPAC2-ethenyl-2,5-dimethylhept-6-enoic acid
SMILESC=CC(C)CCC(C)(C=C)C(=O)O
InChIInChI=1S/C11H18O2/c1-5-9(3)7-8-11(4,6-2)10(12)13/h5-6,9H,1-2,7-8H2,3-4H3,(H,12,13)
InChIKeyRZCKPHREAKLDBT-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.87
Rot. Bonds6

About 2-ethenyl-2,5-dimethylhept-6-enoic acid

2-ethenyl-2,5-dimethylhept-6-enoic acid (PubChem CID 14940594) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 2-ethenyl-2,5-dimethylhept-6-enoic acid.

Molecular Properties

Compound Name2-ethenyl-2,5-dimethylhept-6-enoic acid
PubChem CID14940594
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name2-ethenyl-2,5-dimethylhept-6-enoic acid
SMILESC=CC(C)CCC(C)(C=C)C(=O)O
InChIInChI=1S/C11H18O2/c1-5-9(3)7-8-11(4,6-2)10(12)13/h5-6,9H,1-2,7-8H2,3-4H3,(H,12,13)
InChIKeyRZCKPHREAKLDBT-UHFFFAOYSA-N
XLogP2.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.87
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 2-ethenyl-2,5-dimethylhept-6-enoic acid?
The IUPAC name of 2-ethenyl-2,5-dimethylhept-6-enoic acid (CID 14940594) is 2-ethenyl-2,5-dimethylhept-6-enoic acid.
What is the SMILES notation for 2-ethenyl-2,5-dimethylhept-6-enoic acid?
The canonical SMILES for 2-ethenyl-2,5-dimethylhept-6-enoic acid is C=CC(C)CCC(C)(C=C)C(=O)O.
What is the InChIKey of 2-ethenyl-2,5-dimethylhept-6-enoic acid?
The InChIKey is RZCKPHREAKLDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-5-9(3)7-8-11(4,6-2)10(12)13/h5-6,9H,1-2,7-8H2,3-4H3,(H,12,13).
What are the key properties of 2-ethenyl-2,5-dimethylhept-6-enoic acid?
2-ethenyl-2,5-dimethylhept-6-enoic acid has a molecular weight of 182.26 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-2,5-dimethylhept-6-enoic acid is sourced from PubChem (CID 14940594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).