benzyl pent-4-enoate;pent-4-enoic acid

C17H22O4 — CID 160968601

IUPACbenzyl pent-4-enoate;pent-4-enoic acid
SMILESC=CCCC(=O)O.C=CCCC(=O)OCc1ccccc1
InChIInChI=1S/C12H14O2.C5H8O2/c1-2-3-9-12(13)14-10-11-7-5-4-6-8-11;1-2-3-4-5(6)7/h2,4-8H,1,3,9-10H2;2H,1,3-4H2,(H,6,7)
InChIKeySXYNQDIWYROPSH-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.73
Rot. Bonds8

About benzyl pent-4-enoate;pent-4-enoic acid

benzyl pent-4-enoate;pent-4-enoic acid (PubChem CID 160968601) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is benzyl pent-4-enoate;pent-4-enoic acid.

Molecular Properties

Compound Namebenzyl pent-4-enoate;pent-4-enoic acid
PubChem CID160968601
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Namebenzyl pent-4-enoate;pent-4-enoic acid
SMILESC=CCCC(=O)O.C=CCCC(=O)OCc1ccccc1
InChIInChI=1S/C12H14O2.C5H8O2/c1-2-3-9-12(13)14-10-11-7-5-4-6-8-11;1-2-3-4-5(6)7/h2,4-8H,1,3,9-10H2;2H,1,3-4H2,(H,6,7)
InChIKeySXYNQDIWYROPSH-UHFFFAOYSA-N
XLogP3.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl pent-4-enoate;pent-4-enoic acid 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

benzyl but-3-enoate
CID 11019385
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
3-[but-3-enyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 101472083
benzyl 3-isocyanopropanoate
CID 11355952
benzyl 3-(2,2-dichloro-3-oxocyclobutyl)propanoate;benzyl pent-4-enoate;methane
CID 163467354
benzyl 2-(oct-7-enoylamino)acetate
CID 71697886
dibenzyl 4-oxoheptanedioate
CID 14639376
benzyl (3S)-3-hydroxypent-4-enoate
CID 141136678
benzyl (3R)-3-hydroxypent-4-enoate
CID 101049169
benzyl 3,3-dimethylhept-6-enoate
CID 158520959
azane;benzyl 3-phenylpropanoate
CID 175136325
4-O-amino 1-O-benzyl butanedioate
CID 54013080

Frequently Asked Questions

What is the IUPAC name of benzyl pent-4-enoate;pent-4-enoic acid?
The IUPAC name of benzyl pent-4-enoate;pent-4-enoic acid (CID 160968601) is benzyl pent-4-enoate;pent-4-enoic acid.
What is the SMILES notation for benzyl pent-4-enoate;pent-4-enoic acid?
The canonical SMILES for benzyl pent-4-enoate;pent-4-enoic acid is C=CCCC(=O)O.C=CCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl pent-4-enoate;pent-4-enoic acid?
The InChIKey is SXYNQDIWYROPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2.C5H8O2/c1-2-3-9-12(13)14-10-11-7-5-4-6-8-11;1-2-3-4-5(6)7/h2,4-8H,1,3,9-10H2;2H,1,3-4H2,(H,6,7).
What are the key properties of benzyl pent-4-enoate;pent-4-enoic acid?
benzyl pent-4-enoate;pent-4-enoic acid has a molecular weight of 290.36 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl pent-4-enoate;pent-4-enoic acid is sourced from PubChem (CID 160968601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).