2-hydroxypropyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienoate

C12H16O3 — CID 155380132

IUPAC2-hydroxypropyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienoate
SMILESC=C/C=C\C(=C/C=C)C(=O)OCC(C)O
InChIInChI=1S/C12H16O3/c1-4-6-8-11(7-5-2)12(14)15-9-10(3)13/h4-8,10,13H,1-2,9H2,3H3/b8-6-,11-7+
InChIKeyPXHKJBZJKWNJLP-FAWHLJIPSA-N
MW208.26 g/mol
LogP1.76
Rot. Bonds6

About 2-hydroxypropyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienoate

2-hydroxypropyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienoate (PubChem CID 155380132) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-hydroxypropyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienoate.

Molecular Properties

Compound Name2-hydroxypropyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienoate
PubChem CID155380132
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2-hydroxypropyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienoate
SMILESC=C/C=C\C(=C/C=C)C(=O)OCC(C)O
InChIInChI=1S/C12H16O3/c1-4-6-8-11(7-5-2)12(14)15-9-10(3)13/h4-8,10,13H,1-2,9H2,3H3/b8-6-,11-7+
InChIKeyPXHKJBZJKWNJLP-FAWHLJIPSA-N
XLogP1.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]oxy-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]oxybutanedioic acid
CID 146383093
(2E,3Z)-N-methyl-2-prop-2-enylidenehexa-3,5-dienamide
CID 130205003
2-hydroxypropyl 2-(hydroxymethyl)prop-2-enoate
CID 87776610
2-hydroxypropyl 2-methylprop-2-enoate;methyl prop-2-enoate
CID 174853602
3-[(2E)-2-ethenylpenta-2,4-dienoyl]oxypropyl (2E,4Z)-2-ethenylhexa-2,4-dienoate
CID 145346902
bis(2-hydroxypropyl) (E)-2-methyl-4-methylidenepent-2-enedioate
CID 178067128
2-hydroxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 87196210
pentyl (2E)-2-ethenylpenta-2,4-dienoate
CID 144992758
2-hydroxypropyl prop-2-enoate;phosphono prop-2-enoate
CID 174553510
N,N-dimethylmethanamine;2-hydroxypropyl 2-methylprop-2-enoate;hydrochloride
CID 87121753
2-hydroxypropyl 2-methyl-3-prop-2-enoyloxypropanoate
CID 151533065
butane-1,4-diol;2-hydroxypropyl 2-methylprop-2-enoate
CID 87278867

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienoate?
The IUPAC name of 2-hydroxypropyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienoate (CID 155380132) is 2-hydroxypropyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienoate.
What is the SMILES notation for 2-hydroxypropyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienoate?
The canonical SMILES for 2-hydroxypropyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienoate is C=C/C=C\C(=C/C=C)C(=O)OCC(C)O.
What is the InChIKey of 2-hydroxypropyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienoate?
The InChIKey is PXHKJBZJKWNJLP-FAWHLJIPSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-6-8-11(7-5-2)12(14)15-9-10(3)13/h4-8,10,13H,1-2,9H2,3H3/b8-6-,11-7+.
What are the key properties of 2-hydroxypropyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienoate?
2-hydroxypropyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienoate has a molecular weight of 208.26 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienoate is sourced from PubChem (CID 155380132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).