(4-ethyl-3-methylhexa-1,5-dien-3-yl) prop-2-enoate

C12H18O2 — CID 151459288

IUPAC(4-ethyl-3-methylhexa-1,5-dien-3-yl) prop-2-enoate
SMILESC=CC(=O)OC(C)(C=C)C(C=C)CC
InChIInChI=1S/C12H18O2/c1-6-10(7-2)12(5,9-4)14-11(13)8-3/h6,8-10H,1,3-4,7H2,2,5H3
InChIKeyPICOSXWUIZVCIH-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.87
Rot. Bonds6

About (4-ethyl-3-methylhexa-1,5-dien-3-yl) prop-2-enoate

(4-ethyl-3-methylhexa-1,5-dien-3-yl) prop-2-enoate (PubChem CID 151459288) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (4-ethyl-3-methylhexa-1,5-dien-3-yl) prop-2-enoate.

Molecular Properties

Compound Name(4-ethyl-3-methylhexa-1,5-dien-3-yl) prop-2-enoate
PubChem CID151459288
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(4-ethyl-3-methylhexa-1,5-dien-3-yl) prop-2-enoate
SMILESC=CC(=O)OC(C)(C=C)C(C=C)CC
InChIInChI=1S/C12H18O2/c1-6-10(7-2)12(5,9-4)14-11(13)8-3/h6,8-10H,1,3-4,7H2,2,5H3
InChIKeyPICOSXWUIZVCIH-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.87
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'}

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Related Compounds

3,4-diethylhexan-3-yl prop-2-enoate
CID 175395988
(2,6-dimethyl-6-prop-2-enoyloxyheptan-2-yl) prop-2-enoate
CID 131723135
3-ethylpent-1-en-3-yl prop-2-enoate
CID 135009193
(2,7-dimethyl-7-prop-2-enoyloxyoctan-2-yl) prop-2-enoate
CID 131723132
tert-butyl prop-2-enoate
CID 158231977
2,3,3-tri(prop-2-enoyloxy)butan-2-yl prop-2-enoate
CID 141152964
2,3,3-trimethylpentan-2-yl prop-2-enoate
CID 129167601
2-hydroxypropan-2-yl prop-2-enoate
CID 22726323
tert-butyl prop-2-enoate;methanol
CID 174833528
potassium;tert-butyl prop-2-enoate;hydride
CID 174867410
(3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl) prop-2-enoate
CID 139994874
tert-butyl prop-2-enoate;2-methylpropan-2-ol
CID 157277842

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-3-methylhexa-1,5-dien-3-yl) prop-2-enoate?
The IUPAC name of (4-ethyl-3-methylhexa-1,5-dien-3-yl) prop-2-enoate (CID 151459288) is (4-ethyl-3-methylhexa-1,5-dien-3-yl) prop-2-enoate.
What is the SMILES notation for (4-ethyl-3-methylhexa-1,5-dien-3-yl) prop-2-enoate?
The canonical SMILES for (4-ethyl-3-methylhexa-1,5-dien-3-yl) prop-2-enoate is C=CC(=O)OC(C)(C=C)C(C=C)CC.
What is the InChIKey of (4-ethyl-3-methylhexa-1,5-dien-3-yl) prop-2-enoate?
The InChIKey is PICOSXWUIZVCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-6-10(7-2)12(5,9-4)14-11(13)8-3/h6,8-10H,1,3-4,7H2,2,5H3.
What are the key properties of (4-ethyl-3-methylhexa-1,5-dien-3-yl) prop-2-enoate?
(4-ethyl-3-methylhexa-1,5-dien-3-yl) prop-2-enoate has a molecular weight of 194.27 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-3-methylhexa-1,5-dien-3-yl) prop-2-enoate is sourced from PubChem (CID 151459288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).