methyl 2-dec-3-en-3-ylbenzoate

C18H26O2 — CID 175099325

IUPACmethyl 2-dec-3-en-3-ylbenzoate
SMILESCCCCCCC=C(CC)c1ccccc1C(=O)OC
InChIInChI=1S/C18H26O2/c1-4-6-7-8-9-12-15(5-2)16-13-10-11-14-17(16)18(19)20-3/h10-14H,4-9H2,1-3H3
InChIKeyBTQSPRMWCQTCQR-UHFFFAOYSA-N
MW274.40 g/mol
LogP5.24
Rot. Bonds8

About methyl 2-dec-3-en-3-ylbenzoate

methyl 2-dec-3-en-3-ylbenzoate (PubChem CID 175099325) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is methyl 2-dec-3-en-3-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-dec-3-en-3-ylbenzoate
PubChem CID175099325
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Namemethyl 2-dec-3-en-3-ylbenzoate
SMILESCCCCCCC=C(CC)c1ccccc1C(=O)OC
InChIInChI=1S/C18H26O2/c1-4-6-7-8-9-12-15(5-2)16-13-10-11-14-17(16)18(19)20-3/h10-14H,4-9H2,1-3H3
InChIKeyBTQSPRMWCQTCQR-UHFFFAOYSA-N
XLogP5.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.40
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-oct-3-en-3-ylbenzoate
CID 175466914
1-O-methyl 2-O-octadec-9-enoyl benzene-1,2-dicarboxylate
CID 173011651
methyl 2-(oct-1-enylamino)benzoate
CID 175447057
1-O-methyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6424480
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;octadecyl benzoate
CID 69347362
CID 172705473
CID 172705473
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 3-hydroxy-2-tetradecoxybenzoate
CID 19014178
dinonanoyl benzene-1,2-dicarboxylate
CID 175883332
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
diicosyl benzene-1,2-dicarboxylate
CID 22491819

Frequently Asked Questions

What is the IUPAC name of methyl 2-dec-3-en-3-ylbenzoate?
The IUPAC name of methyl 2-dec-3-en-3-ylbenzoate (CID 175099325) is methyl 2-dec-3-en-3-ylbenzoate.
What is the SMILES notation for methyl 2-dec-3-en-3-ylbenzoate?
The canonical SMILES for methyl 2-dec-3-en-3-ylbenzoate is CCCCCCC=C(CC)c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-dec-3-en-3-ylbenzoate?
The InChIKey is BTQSPRMWCQTCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-4-6-7-8-9-12-15(5-2)16-13-10-11-14-17(16)18(19)20-3/h10-14H,4-9H2,1-3H3.
What are the key properties of methyl 2-dec-3-en-3-ylbenzoate?
methyl 2-dec-3-en-3-ylbenzoate has a molecular weight of 274.40 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-dec-3-en-3-ylbenzoate is sourced from PubChem (CID 175099325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).