2,7-dimethyl-2-prop-1-en-2-yloct-6-enoic acid

C13H22O2 — CID 175178863

IUPAC2,7-dimethyl-2-prop-1-en-2-yloct-6-enoic acid
SMILESC=C(C)C(C)(CCCC=C(C)C)C(=O)O
InChIInChI=1S/C13H22O2/c1-10(2)8-6-7-9-13(5,11(3)4)12(14)15/h8H,3,6-7,9H2,1-2,4-5H3,(H,14,15)
InChIKeyGIJCUKYIHLZQMR-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.79
Rot. Bonds6

About 2,7-dimethyl-2-prop-1-en-2-yloct-6-enoic acid

2,7-dimethyl-2-prop-1-en-2-yloct-6-enoic acid (PubChem CID 175178863) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2,7-dimethyl-2-prop-1-en-2-yloct-6-enoic acid.

Molecular Properties

Compound Name2,7-dimethyl-2-prop-1-en-2-yloct-6-enoic acid
PubChem CID175178863
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2,7-dimethyl-2-prop-1-en-2-yloct-6-enoic acid
SMILESC=C(C)C(C)(CCCC=C(C)C)C(=O)O
InChIInChI=1S/C13H22O2/c1-10(2)8-6-7-9-13(5,11(3)4)12(14)15/h8H,3,6-7,9H2,1-2,4-5H3,(H,14,15)
InChIKeyGIJCUKYIHLZQMR-UHFFFAOYSA-N
XLogP3.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,7-dimethyl-2-prop-1-en-2-yloct-6-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-2-prop-1-en-2-yloct-6-enoic acid?
The IUPAC name of 2,7-dimethyl-2-prop-1-en-2-yloct-6-enoic acid (CID 175178863) is 2,7-dimethyl-2-prop-1-en-2-yloct-6-enoic acid.
What is the SMILES notation for 2,7-dimethyl-2-prop-1-en-2-yloct-6-enoic acid?
The canonical SMILES for 2,7-dimethyl-2-prop-1-en-2-yloct-6-enoic acid is C=C(C)C(C)(CCCC=C(C)C)C(=O)O.
What is the InChIKey of 2,7-dimethyl-2-prop-1-en-2-yloct-6-enoic acid?
The InChIKey is GIJCUKYIHLZQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-10(2)8-6-7-9-13(5,11(3)4)12(14)15/h8H,3,6-7,9H2,1-2,4-5H3,(H,14,15).
What are the key properties of 2,7-dimethyl-2-prop-1-en-2-yloct-6-enoic acid?
2,7-dimethyl-2-prop-1-en-2-yloct-6-enoic acid has a molecular weight of 210.32 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-2-prop-1-en-2-yloct-6-enoic acid is sourced from PubChem (CID 175178863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).