(3Z)-3-methoxyhexa-3,5-dien-2-one;propane

C10H18O2 — CID 144684932

IUPAC(3Z)-3-methoxyhexa-3,5-dien-2-one;propane
SMILESC=C/C=C(\OC)C(C)=O.CCC
InChIInChI=1S/C7H10O2.C3H8/c1-4-5-7(9-3)6(2)8;1-3-2/h4-5H,1H2,2-3H3;3H2,1-2H3/b7-5-;
InChIKeyBICLMNDSZXTSKU-YJOCEBFMSA-N
MW170.25 g/mol
LogP2.71
Rot. Bonds3

About (3Z)-3-methoxyhexa-3,5-dien-2-one;propane

(3Z)-3-methoxyhexa-3,5-dien-2-one;propane (PubChem CID 144684932) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (3Z)-3-methoxyhexa-3,5-dien-2-one;propane.

Molecular Properties

Compound Name(3Z)-3-methoxyhexa-3,5-dien-2-one;propane
PubChem CID144684932
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(3Z)-3-methoxyhexa-3,5-dien-2-one;propane
SMILESC=C/C=C(\OC)C(C)=O.CCC
InChIInChI=1S/C7H10O2.C3H8/c1-4-5-7(9-3)6(2)8;1-3-2/h4-5H,1H2,2-3H3;3H2,1-2H3/b7-5-;
InChIKeyBICLMNDSZXTSKU-YJOCEBFMSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.71
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

(3E,5E)-4-ethoxy-5-methoxyocta-1,3,5,7-tetraene
CID 143496592
(3E)-4-methoxy-5-methylidenehepta-1,3-diene
CID 169163685
(2E,4E)-3,4-dimethoxyhepta-2,4,6-trien-1-ol
CID 145301395
butane;(3E)-4-methoxypenta-1,3-diene
CID 142879851
ethyl (4Z)-4-methoxyhepta-4,6-dienoate
CID 13483537
bis(methyl prop-2-enoate);propane
CID 160610529
(2E,4E)-4-methoxy-N,N-dimethylhepta-2,4,6-trien-3-amine
CID 144795930
(3Z,5E)-5-methoxy-4-(2-methylbutan-2-yl)hepta-1,3,5-triene
CID 178057179
propane;propan-2-one;prop-1-ene
CID 160807834
butane;(2E)-N-methoxypenta-2,4-dien-2-amine
CID 142050769
(4E)-4-methoxyhepta-1,4-dien-3-one
CID 90944896
(2E)-penta-2,4-dien-2-amine;propane
CID 143277472

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-methoxyhexa-3,5-dien-2-one;propane?
The IUPAC name of (3Z)-3-methoxyhexa-3,5-dien-2-one;propane (CID 144684932) is (3Z)-3-methoxyhexa-3,5-dien-2-one;propane.
What is the SMILES notation for (3Z)-3-methoxyhexa-3,5-dien-2-one;propane?
The canonical SMILES for (3Z)-3-methoxyhexa-3,5-dien-2-one;propane is C=C/C=C(\OC)C(C)=O.CCC.
What is the InChIKey of (3Z)-3-methoxyhexa-3,5-dien-2-one;propane?
The InChIKey is BICLMNDSZXTSKU-YJOCEBFMSA-N. The full InChI is InChI=1S/C7H10O2.C3H8/c1-4-5-7(9-3)6(2)8;1-3-2/h4-5H,1H2,2-3H3;3H2,1-2H3/b7-5-;.
What are the key properties of (3Z)-3-methoxyhexa-3,5-dien-2-one;propane?
(3Z)-3-methoxyhexa-3,5-dien-2-one;propane has a molecular weight of 170.25 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-methoxyhexa-3,5-dien-2-one;propane is sourced from PubChem (CID 144684932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).