ethyl 2-hexadec-1-enylbenzoate

C25H40O2 — CID 57037855

IUPACethyl 2-hexadec-1-enylbenzoate
SMILESCCCCCCCCCCCCCCC=Cc1ccccc1C(=O)OCC
InChIInChI=1S/C25H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22-24(23)25(26)27-4-2/h17-22H,3-16H2,1-2H3
InChIKeyBEMZAXZDPRXBCQ-UHFFFAOYSA-N
MW372.59 g/mol
LogP7.97
Rot. Bonds16

About ethyl 2-hexadec-1-enylbenzoate

ethyl 2-hexadec-1-enylbenzoate (PubChem CID 57037855) has the molecular formula C25H40O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is ethyl 2-hexadec-1-enylbenzoate.

Molecular Properties

Compound Nameethyl 2-hexadec-1-enylbenzoate
PubChem CID57037855
Molecular FormulaC25H40O2
Molecular Weight372.59 g/mol
Exact Mass372.30
IUPAC Nameethyl 2-hexadec-1-enylbenzoate
SMILESCCCCCCCCCCCCCCC=Cc1ccccc1C(=O)OCC
InChIInChI=1S/C25H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22-24(23)25(26)27-4-2/h17-22H,3-16H2,1-2H3
InChIKeyBEMZAXZDPRXBCQ-UHFFFAOYSA-N
XLogP7.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 57.97
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

1-[2-[(E)-dec-1-enyl]phenyl]ethanone
CID 11108026
2-hept-1-enylbenzoic acid
CID 70379014
ethyl 2-dodec-1-enyl-6-methoxybenzoate
CID 57400170
1-methyl-2-[(E)-oct-1-enyl]benzene
CID 11989536
2-O-[(E)-undec-2-enyl] 1-O-undecyl benzene-1,2-dicarboxylate
CID 6423847
2-nonadec-9-enoxycarbonylbenzoic acid
CID 66690884
1-[(E)-hept-1-enyl]-2-methylbenzene
CID 12013068
decyl 2-ethenylbenzoate
CID 139672721
[(Z)-octadec-9-enyl] 2-sulfanylbenzoate
CID 70399691
1-O-heptyl 2-O-[(E)-hex-3-enyl] benzene-1,2-dicarboxylate
CID 91719883
methyl 2-methoxy-6-pentadec-1-enylbenzoate
CID 68929291
2-methyl-3-pentadec-1-enylphenol
CID 69052424

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hexadec-1-enylbenzoate?
The IUPAC name of ethyl 2-hexadec-1-enylbenzoate (CID 57037855) is ethyl 2-hexadec-1-enylbenzoate.
What is the SMILES notation for ethyl 2-hexadec-1-enylbenzoate?
The canonical SMILES for ethyl 2-hexadec-1-enylbenzoate is CCCCCCCCCCCCCCC=Cc1ccccc1C(=O)OCC.
What is the InChIKey of ethyl 2-hexadec-1-enylbenzoate?
The InChIKey is BEMZAXZDPRXBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22-24(23)25(26)27-4-2/h17-22H,3-16H2,1-2H3.
What are the key properties of ethyl 2-hexadec-1-enylbenzoate?
ethyl 2-hexadec-1-enylbenzoate has a molecular weight of 372.59 g/mol, XLogP of 7.97, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hexadec-1-enylbenzoate is sourced from PubChem (CID 57037855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).