(E)-3-[(E)-1-ethoxyprop-1-enyl]hex-3-en-2-one

C11H18O2 — CID 144530003

IUPAC(E)-3-[(E)-1-ethoxyprop-1-enyl]hex-3-en-2-one
SMILESC/C=C(OCC)\C(=C/CC)C(C)=O
InChIInChI=1S/C11H18O2/c1-5-8-10(9(4)12)11(6-2)13-7-3/h6,8H,5,7H2,1-4H3/b10-8-,11-6+
InChIKeyMPQDSLMGQQDMRY-DEUQGVHJSA-N
MW182.26 g/mol
LogP2.85
Rot. Bonds5

About (E)-3-[(E)-1-ethoxyprop-1-enyl]hex-3-en-2-one

(E)-3-[(E)-1-ethoxyprop-1-enyl]hex-3-en-2-one (PubChem CID 144530003) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (E)-3-[(E)-1-ethoxyprop-1-enyl]hex-3-en-2-one.

Molecular Properties

Compound Name(E)-3-[(E)-1-ethoxyprop-1-enyl]hex-3-en-2-one
PubChem CID144530003
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(E)-3-[(E)-1-ethoxyprop-1-enyl]hex-3-en-2-one
SMILESC/C=C(OCC)\C(=C/CC)C(C)=O
InChIInChI=1S/C11H18O2/c1-5-8-10(9(4)12)11(6-2)13-7-3/h6,8H,5,7H2,1-4H3/b10-8-,11-6+
InChIKeyMPQDSLMGQQDMRY-DEUQGVHJSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.85
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-ethoxypent-2-enamide
CID 87204332
3,4-diethoxyhexa-2,4-diene
CID 141009141
ethyl (E)-2-methylpent-2-enoate
CID 6436311
ethyl 2-silyloxybut-2-enoate
CID 154172841
ethyl (2E)-2-(hydroxymethylidene)-3-oxobutanoate
CID 11073689
(E)-3-[(E)-1-(methylamino)but-2-en-2-yl]hex-3-en-2-one
CID 171822075
ethyl 2-(2-bromoacetyl)pent-2-enoate
CID 54454296
ethyl 2-acetylhept-2-enoate
CID 72741409
ethyl (Z)-2-acetyl-4-methylhex-2-enoate
CID 25137440
ethyl 2-(2,2-difluoroacetyl)pent-2-enoate
CID 91525911
(3E,4E)-4-hydroxy-3-propylidenehepta-4,6-dien-2-one
CID 143993556
ethyl 3-carbamoyl-4-oxopent-2-enoate
CID 76529992

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(E)-1-ethoxyprop-1-enyl]hex-3-en-2-one?
The IUPAC name of (E)-3-[(E)-1-ethoxyprop-1-enyl]hex-3-en-2-one (CID 144530003) is (E)-3-[(E)-1-ethoxyprop-1-enyl]hex-3-en-2-one.
What is the SMILES notation for (E)-3-[(E)-1-ethoxyprop-1-enyl]hex-3-en-2-one?
The canonical SMILES for (E)-3-[(E)-1-ethoxyprop-1-enyl]hex-3-en-2-one is C/C=C(OCC)\C(=C/CC)C(C)=O.
What is the InChIKey of (E)-3-[(E)-1-ethoxyprop-1-enyl]hex-3-en-2-one?
The InChIKey is MPQDSLMGQQDMRY-DEUQGVHJSA-N. The full InChI is InChI=1S/C11H18O2/c1-5-8-10(9(4)12)11(6-2)13-7-3/h6,8H,5,7H2,1-4H3/b10-8-,11-6+.
What are the key properties of (E)-3-[(E)-1-ethoxyprop-1-enyl]hex-3-en-2-one?
(E)-3-[(E)-1-ethoxyprop-1-enyl]hex-3-en-2-one has a molecular weight of 182.26 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(E)-1-ethoxyprop-1-enyl]hex-3-en-2-one is sourced from PubChem (CID 144530003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).