(4-ethenyl-4-ethylhexa-1,5-dien-3-yl) prop-2-enoate

C13H18O2 — CID 175020682

IUPAC(4-ethenyl-4-ethylhexa-1,5-dien-3-yl) prop-2-enoate
SMILESC=CC(=O)OC(C=C)C(C=C)(C=C)CC
InChIInChI=1S/C13H18O2/c1-6-11(15-12(14)7-2)13(8-3,9-4)10-5/h6-9,11H,1-4,10H2,5H3
InChIKeyKTHVSLLPLFSELE-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.04
Rot. Bonds7

About (4-ethenyl-4-ethylhexa-1,5-dien-3-yl) prop-2-enoate

(4-ethenyl-4-ethylhexa-1,5-dien-3-yl) prop-2-enoate (PubChem CID 175020682) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (4-ethenyl-4-ethylhexa-1,5-dien-3-yl) prop-2-enoate.

Molecular Properties

Compound Name(4-ethenyl-4-ethylhexa-1,5-dien-3-yl) prop-2-enoate
PubChem CID175020682
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(4-ethenyl-4-ethylhexa-1,5-dien-3-yl) prop-2-enoate
SMILESC=CC(=O)OC(C=C)C(C=C)(C=C)CC
InChIInChI=1S/C13H18O2/c1-6-11(15-12(14)7-2)13(8-3,9-4)10-5/h6-9,11H,1-4,10H2,5H3
InChIKeyKTHVSLLPLFSELE-UHFFFAOYSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-ethenyl-4-ethylhexa-1,5-dien-3-yl) prop-2-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

4,4-dimethylpent-1-en-3-yl prop-2-enoate
CID 10749625
CID 172734708
CID 172734708
(2-ethyl-1-hydroxy-2-methylbutyl) prop-2-enoate
CID 154606970
3,3,4,4-tetrafluorohexan-2-yl prop-2-enoate
CID 141398863
[(1S)-1-hydroxypropyl] prop-2-enoate
CID 88739010
1-aminopropyl prop-2-enoate;butane
CID 87190109
[(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate
CID 57332053
2,2-diethyl-3-prop-2-enoyloxybutanedioic acid
CID 175186733
tert-butyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium
CID 175422863
(4-amino-4-ethylhexan-2-yl) prop-2-enoate
CID 175405192
1-iodotridecyl prop-2-enoate
CID 90218413
1-(dimethylamino)prop-2-enyl prop-2-enoate
CID 87262615

Frequently Asked Questions

What is the IUPAC name of (4-ethenyl-4-ethylhexa-1,5-dien-3-yl) prop-2-enoate?
The IUPAC name of (4-ethenyl-4-ethylhexa-1,5-dien-3-yl) prop-2-enoate (CID 175020682) is (4-ethenyl-4-ethylhexa-1,5-dien-3-yl) prop-2-enoate.
What is the SMILES notation for (4-ethenyl-4-ethylhexa-1,5-dien-3-yl) prop-2-enoate?
The canonical SMILES for (4-ethenyl-4-ethylhexa-1,5-dien-3-yl) prop-2-enoate is C=CC(=O)OC(C=C)C(C=C)(C=C)CC.
What is the InChIKey of (4-ethenyl-4-ethylhexa-1,5-dien-3-yl) prop-2-enoate?
The InChIKey is KTHVSLLPLFSELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-6-11(15-12(14)7-2)13(8-3,9-4)10-5/h6-9,11H,1-4,10H2,5H3.
What are the key properties of (4-ethenyl-4-ethylhexa-1,5-dien-3-yl) prop-2-enoate?
(4-ethenyl-4-ethylhexa-1,5-dien-3-yl) prop-2-enoate has a molecular weight of 206.28 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenyl-4-ethylhexa-1,5-dien-3-yl) prop-2-enoate is sourced from PubChem (CID 175020682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).