hexyl 4-ethenylbenzoate

C15H20O2 — CID 12541506

IUPAChexyl 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OCCCCCC)cc1
InChIInChI=1S/C15H20O2/c1-3-5-6-7-12-17-15(16)14-10-8-13(4-2)9-11-14/h4,8-11H,2-3,5-7,12H2,1H3
InChIKeyXYRCGHBNOVEFGW-UHFFFAOYSA-N
MW232.32 g/mol
LogP4.07
Rot. Bonds7

About hexyl 4-ethenylbenzoate

hexyl 4-ethenylbenzoate (PubChem CID 12541506) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is hexyl 4-ethenylbenzoate.

Molecular Properties

Compound Namehexyl 4-ethenylbenzoate
PubChem CID12541506
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Namehexyl 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OCCCCCC)cc1
InChIInChI=1S/C15H20O2/c1-3-5-6-7-12-17-15(16)14-10-8-13(4-2)9-11-14/h4,8-11H,2-3,5-7,12H2,1H3
InChIKeyXYRCGHBNOVEFGW-UHFFFAOYSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 54.07
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

ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
5-bromopentyl 4-ethenylbenzoate
CID 54019940
hexadecyl 4-formylbenzoate
CID 13404983
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
1-O-dodecyl 4-O-octadec-9-enyl benzene-1,4-dicarboxylate
CID 54427395
1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate
CID 67832081
4-diethoxysilylbutyl 4-ethenylbenzoate
CID 175332741
2-methoxyethyl 4-ethenylbenzoate
CID 58960727
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
triacontyl 4-methylbenzoate
CID 151561667
tetradecyl 4-aminobenzoate
CID 66970570

Frequently Asked Questions

What is the IUPAC name of hexyl 4-ethenylbenzoate?
The IUPAC name of hexyl 4-ethenylbenzoate (CID 12541506) is hexyl 4-ethenylbenzoate.
What is the SMILES notation for hexyl 4-ethenylbenzoate?
The canonical SMILES for hexyl 4-ethenylbenzoate is C=Cc1ccc(C(=O)OCCCCCC)cc1.
What is the InChIKey of hexyl 4-ethenylbenzoate?
The InChIKey is XYRCGHBNOVEFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-3-5-6-7-12-17-15(16)14-10-8-13(4-2)9-11-14/h4,8-11H,2-3,5-7,12H2,1H3.
What are the key properties of hexyl 4-ethenylbenzoate?
hexyl 4-ethenylbenzoate has a molecular weight of 232.32 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-ethenylbenzoate is sourced from PubChem (CID 12541506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).