(3E)-2-methyl-3-propan-2-yloxyhexa-1,3,5-trien-1-one

C10H14O2 — CID 134874439

IUPAC(3E)-2-methyl-3-propan-2-yloxyhexa-1,3,5-trien-1-one
SMILESC=C/C=C(/OC(C)C)C(C)=C=O
InChIInChI=1S/C10H14O2/c1-5-6-10(9(4)7-11)12-8(2)3/h5-6,8H,1H2,2-4H3/b10-6+
InChIKeyXSMVIAPUMSZTCZ-UXBLZVDNSA-N
MW166.22 g/mol
LogP2.26
Rot. Bonds4

About (3E)-2-methyl-3-propan-2-yloxyhexa-1,3,5-trien-1-one

(3E)-2-methyl-3-propan-2-yloxyhexa-1,3,5-trien-1-one (PubChem CID 134874439) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3E)-2-methyl-3-propan-2-yloxyhexa-1,3,5-trien-1-one.

Molecular Properties

Compound Name(3E)-2-methyl-3-propan-2-yloxyhexa-1,3,5-trien-1-one
PubChem CID134874439
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3E)-2-methyl-3-propan-2-yloxyhexa-1,3,5-trien-1-one
SMILESC=C/C=C(/OC(C)C)C(C)=C=O
InChIInChI=1S/C10H14O2/c1-5-6-10(9(4)7-11)12-8(2)3/h5-6,8H,1H2,2-4H3/b10-6+
InChIKeyXSMVIAPUMSZTCZ-UXBLZVDNSA-N
XLogP2.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]oxynona-3,6,8-trienoyl fluoride
CID 142964604
(3E)-5-fluoro-2-methyl-3-propan-2-yloxyhexa-1,3,5-triene
CID 143320133
1-(2,6-dimethyl-2H-pyran-5-yl)ethanone
CID 12500718
(5E)-5-(2-methoxypropylidene)-4-methyl-2H-furan
CID 134890261
(3E)-3-methoxy-2,5-dimethylhexa-1,3,5-trien-1-one
CID 134894887
(3E)-3-methoxy-5-methylhexa-1,3,5-trien-1-one
CID 134894933
(5E)-5-(2-methoxyethylidene)-4-methyl-2H-furan
CID 135049914
(3Z)-3-ethoxy-4-fluoro-2-methylhexa-1,3,5-triene
CID 145614071
(3E,5Z)-3-(1-fluoroethoxy)-2-methylhepta-1,3,5-triene
CID 154650133
(E)-Ocimenyl acetate
CID 91747491
2,4,6-trimethyl-2H-pyran
CID 12774276
(4-Prop-2-enoxycyclohexa-2,4-dien-1-ylidene)methanone
CID 18707346

Frequently Asked Questions

What is the IUPAC name of (3E)-2-methyl-3-propan-2-yloxyhexa-1,3,5-trien-1-one?
The IUPAC name of (3E)-2-methyl-3-propan-2-yloxyhexa-1,3,5-trien-1-one (CID 134874439) is (3E)-2-methyl-3-propan-2-yloxyhexa-1,3,5-trien-1-one.
What is the SMILES notation for (3E)-2-methyl-3-propan-2-yloxyhexa-1,3,5-trien-1-one?
The canonical SMILES for (3E)-2-methyl-3-propan-2-yloxyhexa-1,3,5-trien-1-one is C=C/C=C(/OC(C)C)C(C)=C=O.
What is the InChIKey of (3E)-2-methyl-3-propan-2-yloxyhexa-1,3,5-trien-1-one?
The InChIKey is XSMVIAPUMSZTCZ-UXBLZVDNSA-N. The full InChI is InChI=1S/C10H14O2/c1-5-6-10(9(4)7-11)12-8(2)3/h5-6,8H,1H2,2-4H3/b10-6+.
What are the key properties of (3E)-2-methyl-3-propan-2-yloxyhexa-1,3,5-trien-1-one?
(3E)-2-methyl-3-propan-2-yloxyhexa-1,3,5-trien-1-one has a molecular weight of 166.22 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-methyl-3-propan-2-yloxyhexa-1,3,5-trien-1-one is sourced from PubChem (CID 134874439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).