methyl 2-oct-3-en-3-ylbenzoate

C16H22O2 — CID 175466914

IUPACmethyl 2-oct-3-en-3-ylbenzoate
SMILESCCCCC=C(CC)c1ccccc1C(=O)OC
InChIInChI=1S/C16H22O2/c1-4-6-7-10-13(5-2)14-11-8-9-12-15(14)16(17)18-3/h8-12H,4-7H2,1-3H3
InChIKeyHDWPQCCYQUELJK-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.46
Rot. Bonds6

About methyl 2-oct-3-en-3-ylbenzoate

methyl 2-oct-3-en-3-ylbenzoate (PubChem CID 175466914) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is methyl 2-oct-3-en-3-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-oct-3-en-3-ylbenzoate
PubChem CID175466914
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Namemethyl 2-oct-3-en-3-ylbenzoate
SMILESCCCCC=C(CC)c1ccccc1C(=O)OC
InChIInChI=1S/C16H22O2/c1-4-6-7-10-13(5-2)14-11-8-9-12-15(14)16(17)18-3/h8-12H,4-7H2,1-3H3
InChIKeyHDWPQCCYQUELJK-UHFFFAOYSA-N
XLogP4.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 2-oct-3-en-3-ylbenzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-dec-3-en-3-ylbenzoate
CID 175099325
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
1-O-methyl 2-O-octadec-9-enoyl benzene-1,2-dicarboxylate
CID 173011651
1-O-methyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6424480
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-(oct-1-enylamino)benzoate
CID 175447057
methyl 2-(2-oxohexyl)benzoate
CID 11128232
methyl 2-(hexan-2-ylamino)benzoate
CID 43774536
dimethyl benzene-1,2-dicarboxylate;octadecyl benzoate
CID 69347362
dibutyl benzene-1,2-dicarboxylate
CID 69108201
methyl benzoate;pentane
CID 142510193
butyl 2-hydroxyacetate;2-methoxycarbonylbenzoic acid
CID 159176473

Frequently Asked Questions

What is the IUPAC name of methyl 2-oct-3-en-3-ylbenzoate?
The IUPAC name of methyl 2-oct-3-en-3-ylbenzoate (CID 175466914) is methyl 2-oct-3-en-3-ylbenzoate.
What is the SMILES notation for methyl 2-oct-3-en-3-ylbenzoate?
The canonical SMILES for methyl 2-oct-3-en-3-ylbenzoate is CCCCC=C(CC)c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-oct-3-en-3-ylbenzoate?
The InChIKey is HDWPQCCYQUELJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-4-6-7-10-13(5-2)14-11-8-9-12-15(14)16(17)18-3/h8-12H,4-7H2,1-3H3.
What are the key properties of methyl 2-oct-3-en-3-ylbenzoate?
methyl 2-oct-3-en-3-ylbenzoate has a molecular weight of 246.35 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oct-3-en-3-ylbenzoate is sourced from PubChem (CID 175466914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).