benzyl hex-2-enoate

C13H16O2 — CID 3828590

IUPACbenzyl hex-2-enoate
SMILESCCCC=CC(=O)OCc1ccccc1
InChIInChI=1S/C13H16O2/c1-2-3-5-10-13(14)15-11-12-8-6-4-7-9-12/h4-10H,2-3,11H2,1H3
InChIKeyDLYYFHZPEQEPLG-UHFFFAOYSA-N
MW204.27 g/mol
LogP3.09
Rot. Bonds5

About benzyl hex-2-enoate

benzyl hex-2-enoate (PubChem CID 3828590) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is benzyl hex-2-enoate.

Molecular Properties

Compound Namebenzyl hex-2-enoate
PubChem CID3828590
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Namebenzyl hex-2-enoate
SMILESCCCC=CC(=O)OCc1ccccc1
InChIInChI=1S/C13H16O2/c1-2-3-5-10-13(14)15-11-12-8-6-4-7-9-12/h4-10H,2-3,11H2,1H3
InChIKeyDLYYFHZPEQEPLG-UHFFFAOYSA-N
XLogP3.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

pyridin-3-ylmethyl hex-2-enoate
CID 173039586
4-O-benzyl 1-O,1-O-diethyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 164677570
4-O-benzyl 1-O-decyl (Z)-but-2-enedioate
CID 5369272
benzyl (E)-but-2-enoate
CID 5356259
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
benzyl (E)-3-aminoprop-2-enoate
CID 12649137
ethyl (2E,6Z)-8-phenylmethoxyocta-2,6-dienoate
CID 10084732
benzyl (E)-3-methoxyprop-2-enoate
CID 23124979
4-oxo-4-phenylmethoxybut-2-enoate
CID 53421494
4-O-[(4-phenoxyphenyl)methyl] 1-O-propyl (E)-but-2-enedioate
CID 91743214
(4-bromophenyl)methyl (2E,4E)-octa-2,4-dienoate
CID 101253887
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605

Frequently Asked Questions

What is the IUPAC name of benzyl hex-2-enoate?
The IUPAC name of benzyl hex-2-enoate (CID 3828590) is benzyl hex-2-enoate.
What is the SMILES notation for benzyl hex-2-enoate?
The canonical SMILES for benzyl hex-2-enoate is CCCC=CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl hex-2-enoate?
The InChIKey is DLYYFHZPEQEPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-2-3-5-10-13(14)15-11-12-8-6-4-7-9-12/h4-10H,2-3,11H2,1H3.
What are the key properties of benzyl hex-2-enoate?
benzyl hex-2-enoate has a molecular weight of 204.27 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl hex-2-enoate is sourced from PubChem (CID 3828590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).