2-prop-1-en-2-yloxyhexa-4,5-dien-3-one

C9H12O2 — CID 90694750

IUPAC2-prop-1-en-2-yloxyhexa-4,5-dien-3-one
SMILESC=C=CC(=O)C(C)OC(=C)C
InChIInChI=1S/C9H12O2/c1-5-6-9(10)8(4)11-7(2)3/h6,8H,1-2H2,3-4H3
InChIKeyINQAWJQXLCETJQ-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.84
Rot. Bonds4

About 2-prop-1-en-2-yloxyhexa-4,5-dien-3-one

2-prop-1-en-2-yloxyhexa-4,5-dien-3-one (PubChem CID 90694750) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 2-prop-1-en-2-yloxyhexa-4,5-dien-3-one.

Molecular Properties

Compound Name2-prop-1-en-2-yloxyhexa-4,5-dien-3-one
PubChem CID90694750
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name2-prop-1-en-2-yloxyhexa-4,5-dien-3-one
SMILESC=C=CC(=O)C(C)OC(=C)C
InChIInChI=1S/C9H12O2/c1-5-6-9(10)8(4)11-7(2)3/h6,8H,1-2H2,3-4H3
InChIKeyINQAWJQXLCETJQ-UHFFFAOYSA-N
XLogP1.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-prop-1-en-2-yloxypropanamide
CID 126706118
1-methoxyethyl buta-2,3-dienoate
CID 21057454
1-(2-methylhexoxy)ethyl buta-2,3-dienoate
CID 91107431
propan-2-yl 2-methylprop-2-enoate
CID 146421311
5-ethylnona-1,2-dien-4-one
CID 174600956
2-methylpropyl buta-2,3-dienoate
CID 86045289
(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enoic acid
CID 139788321
1-hydroxyethyl prop-2-enoate;2-methylprop-2-enamide;prop-2-enamide
CID 88701752
1-hydroxyethyl 2-oxoacetate
CID 118499167
1-buta-2,3-dien-2-yloxyethanol
CID 130286219
1-O-(1-hydroxyethyl) 5-O-(2-methoxyethyl) (E)-2-methyl-4-methylidenepent-2-enedioate
CID 165175582
4,5-dimethylidenehepta-1,2,6-triene
CID 175499151

Frequently Asked Questions

What is the IUPAC name of 2-prop-1-en-2-yloxyhexa-4,5-dien-3-one?
The IUPAC name of 2-prop-1-en-2-yloxyhexa-4,5-dien-3-one (CID 90694750) is 2-prop-1-en-2-yloxyhexa-4,5-dien-3-one.
What is the SMILES notation for 2-prop-1-en-2-yloxyhexa-4,5-dien-3-one?
The canonical SMILES for 2-prop-1-en-2-yloxyhexa-4,5-dien-3-one is C=C=CC(=O)C(C)OC(=C)C.
What is the InChIKey of 2-prop-1-en-2-yloxyhexa-4,5-dien-3-one?
The InChIKey is INQAWJQXLCETJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-5-6-9(10)8(4)11-7(2)3/h6,8H,1-2H2,3-4H3.
What are the key properties of 2-prop-1-en-2-yloxyhexa-4,5-dien-3-one?
2-prop-1-en-2-yloxyhexa-4,5-dien-3-one has a molecular weight of 152.19 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-1-en-2-yloxyhexa-4,5-dien-3-one is sourced from PubChem (CID 90694750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).