(E)-6-(1,3-dioxolan-2-yl)-1-(1-methylcyclopropyl)hex-2-en-1-one

C13H20O3 — CID 177451579

IUPAC(E)-6-(1,3-dioxolan-2-yl)-1-(1-methylcyclopropyl)hex-2-en-1-one
SMILESCC1(C(=O)/C=C/CCCC2OCCO2)CC1
InChIInChI=1S/C13H20O3/c1-13(7-8-13)11(14)5-3-2-4-6-12-15-9-10-16-12/h3,5,12H,2,4,6-10H2,1H3/b5-3+
InChIKeyCGQIBUMHWCRPSO-HWKANZROSA-N
MW224.30 g/mol
LogP2.45
Rot. Bonds6

About (E)-6-(1,3-dioxolan-2-yl)-1-(1-methylcyclopropyl)hex-2-en-1-one

(E)-6-(1,3-dioxolan-2-yl)-1-(1-methylcyclopropyl)hex-2-en-1-one (PubChem CID 177451579) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (E)-6-(1,3-dioxolan-2-yl)-1-(1-methylcyclopropyl)hex-2-en-1-one.

Molecular Properties

Compound Name(E)-6-(1,3-dioxolan-2-yl)-1-(1-methylcyclopropyl)hex-2-en-1-one
PubChem CID177451579
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(E)-6-(1,3-dioxolan-2-yl)-1-(1-methylcyclopropyl)hex-2-en-1-one
SMILESCC1(C(=O)/C=C/CCCC2OCCO2)CC1
InChIInChI=1S/C13H20O3/c1-13(7-8-13)11(14)5-3-2-4-6-12-15-9-10-16-12/h3,5,12H,2,4,6-10H2,1H3/b5-3+
InChIKeyCGQIBUMHWCRPSO-HWKANZROSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-([1,3]dioxolan-2-yl)-hex-4-en-3-one
CID 14785733
(5R,6R)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-one
CID 21608230
(E)-4-[1-(2-Methyl-1,3-dioxolan-2-yl)cyclopropyl]-3-buten-2-one
CID 22042477
4-[1-(2-Methyl-1,3-dioxolan-2-yl)cyclopropyl]but-3-en-2-one
CID 53716016
6-(1,3-Dioxolan-2-yl)-2,6-dimethylhept-2-en-4-one
CID 10822440
4-(1,3-Dioxolan-2-ylmethyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one
CID 102160511

Frequently Asked Questions

What is the IUPAC name of (E)-6-(1,3-dioxolan-2-yl)-1-(1-methylcyclopropyl)hex-2-en-1-one?
The IUPAC name of (E)-6-(1,3-dioxolan-2-yl)-1-(1-methylcyclopropyl)hex-2-en-1-one (CID 177451579) is (E)-6-(1,3-dioxolan-2-yl)-1-(1-methylcyclopropyl)hex-2-en-1-one.
What is the SMILES notation for (E)-6-(1,3-dioxolan-2-yl)-1-(1-methylcyclopropyl)hex-2-en-1-one?
The canonical SMILES for (E)-6-(1,3-dioxolan-2-yl)-1-(1-methylcyclopropyl)hex-2-en-1-one is CC1(C(=O)/C=C/CCCC2OCCO2)CC1.
What is the InChIKey of (E)-6-(1,3-dioxolan-2-yl)-1-(1-methylcyclopropyl)hex-2-en-1-one?
The InChIKey is CGQIBUMHWCRPSO-HWKANZROSA-N. The full InChI is InChI=1S/C13H20O3/c1-13(7-8-13)11(14)5-3-2-4-6-12-15-9-10-16-12/h3,5,12H,2,4,6-10H2,1H3/b5-3+.
What are the key properties of (E)-6-(1,3-dioxolan-2-yl)-1-(1-methylcyclopropyl)hex-2-en-1-one?
(E)-6-(1,3-dioxolan-2-yl)-1-(1-methylcyclopropyl)hex-2-en-1-one has a molecular weight of 224.30 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(1,3-dioxolan-2-yl)-1-(1-methylcyclopropyl)hex-2-en-1-one is sourced from PubChem (CID 177451579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).