propyl 2-ethylhex-3-enoate

C11H20O2 — CID 174937566

IUPACpropyl 2-ethylhex-3-enoate
SMILESCCC=CC(CC)C(=O)OCCC
InChIInChI=1S/C11H20O2/c1-4-7-8-10(6-3)11(12)13-9-5-2/h7-8,10H,4-6,9H2,1-3H3
InChIKeyVZWJFFXEYBBDGO-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.93
Rot. Bonds6

About propyl 2-ethylhex-3-enoate

propyl 2-ethylhex-3-enoate (PubChem CID 174937566) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is propyl 2-ethylhex-3-enoate.

Molecular Properties

Compound Namepropyl 2-ethylhex-3-enoate
PubChem CID174937566
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namepropyl 2-ethylhex-3-enoate
SMILESCCC=CC(CC)C(=O)OCCC
InChIInChI=1S/C11H20O2/c1-4-7-8-10(6-3)11(12)13-9-5-2/h7-8,10H,4-6,9H2,1-3H3
InChIKeyVZWJFFXEYBBDGO-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze propyl 2-ethylhex-3-enoate 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

propyl (2R)-2-methylbutanoate
CID 86306230
methyl (E)-2-hydroxyhex-3-enoate
CID 122163215
(E)-2-propylhex-3-enoic acid
CID 156873563
CID 175808043
CID 175808043
3-octadecoxycarbonylundec-4-enoic acid
CID 173292153
3-hexadecoxycarbonylpentadec-4-enoic acid
CID 165047726
3-hexadecoxycarbonylhenicos-4-enoic acid
CID 57356208
dipropyl 2,3-diiodobutanedioate
CID 87640369
3-tetradecoxycarbonylpentadec-4-enoate
CID 71328748
(E)-2-butylhex-3-enoic acid
CID 20517887
propyl (2S)-2-chloropropanoate
CID 40565872
dipropyl 2,3-dimethoxybutanedioate
CID 139989452

Frequently Asked Questions

What is the IUPAC name of propyl 2-ethylhex-3-enoate?
The IUPAC name of propyl 2-ethylhex-3-enoate (CID 174937566) is propyl 2-ethylhex-3-enoate.
What is the SMILES notation for propyl 2-ethylhex-3-enoate?
The canonical SMILES for propyl 2-ethylhex-3-enoate is CCC=CC(CC)C(=O)OCCC.
What is the InChIKey of propyl 2-ethylhex-3-enoate?
The InChIKey is VZWJFFXEYBBDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-7-8-10(6-3)11(12)13-9-5-2/h7-8,10H,4-6,9H2,1-3H3.
What are the key properties of propyl 2-ethylhex-3-enoate?
propyl 2-ethylhex-3-enoate has a molecular weight of 184.28 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-ethylhex-3-enoate is sourced from PubChem (CID 174937566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).