ethene;(4S)-5-[(Z)-1-ethoxyprop-1-en-2-yl]-4-methoxy-2-methylcyclohex-2-en-1-one

C15H24O3 — CID 143984464

IUPACethene;(4S)-5-[(Z)-1-ethoxyprop-1-en-2-yl]-4-methoxy-2-methylcyclohex-2-en-1-one
SMILESC=C.CCO/C=C(/C)C1CC(=O)C(C)=C[C@@H]1OC
InChIInChI=1S/C13H20O3.C2H4/c1-5-16-8-10(3)11-7-12(14)9(2)6-13(11)15-4;1-2/h6,8,11,13H,5,7H2,1-4H3;1-2H2/b10-8-;/t11?,13-;/m0./s1
InChIKeyJDCRFESYNCVVMF-LQLFLUBLSA-N
MW252.35 g/mol
LogP3.28
Rot. Bonds4

About ethene;(4S)-5-[(Z)-1-ethoxyprop-1-en-2-yl]-4-methoxy-2-methylcyclohex-2-en-1-one

ethene;(4S)-5-[(Z)-1-ethoxyprop-1-en-2-yl]-4-methoxy-2-methylcyclohex-2-en-1-one (PubChem CID 143984464) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is ethene;(4S)-5-[(Z)-1-ethoxyprop-1-en-2-yl]-4-methoxy-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Nameethene;(4S)-5-[(Z)-1-ethoxyprop-1-en-2-yl]-4-methoxy-2-methylcyclohex-2-en-1-one
PubChem CID143984464
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Nameethene;(4S)-5-[(Z)-1-ethoxyprop-1-en-2-yl]-4-methoxy-2-methylcyclohex-2-en-1-one
SMILESC=C.CCO/C=C(/C)C1CC(=O)C(C)=C[C@@H]1OC
InChIInChI=1S/C13H20O3.C2H4/c1-5-16-8-10(3)11-7-12(14)9(2)6-13(11)15-4;1-2/h6,8,11,13H,5,7H2,1-4H3;1-2H2/b10-8-;/t11?,13-;/m0./s1
InChIKeyJDCRFESYNCVVMF-LQLFLUBLSA-N
XLogP3.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethene;(4S)-5-[(Z)-1-ethoxyprop-1-en-2-yl]-4-methoxy-2-methylcyclohex-2-en-1-one?
The IUPAC name of ethene;(4S)-5-[(Z)-1-ethoxyprop-1-en-2-yl]-4-methoxy-2-methylcyclohex-2-en-1-one (CID 143984464) is ethene;(4S)-5-[(Z)-1-ethoxyprop-1-en-2-yl]-4-methoxy-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for ethene;(4S)-5-[(Z)-1-ethoxyprop-1-en-2-yl]-4-methoxy-2-methylcyclohex-2-en-1-one?
The canonical SMILES for ethene;(4S)-5-[(Z)-1-ethoxyprop-1-en-2-yl]-4-methoxy-2-methylcyclohex-2-en-1-one is C=C.CCO/C=C(/C)C1CC(=O)C(C)=C[C@@H]1OC.
What is the InChIKey of ethene;(4S)-5-[(Z)-1-ethoxyprop-1-en-2-yl]-4-methoxy-2-methylcyclohex-2-en-1-one?
The InChIKey is JDCRFESYNCVVMF-LQLFLUBLSA-N. The full InChI is InChI=1S/C13H20O3.C2H4/c1-5-16-8-10(3)11-7-12(14)9(2)6-13(11)15-4;1-2/h6,8,11,13H,5,7H2,1-4H3;1-2H2/b10-8-;/t11?,13-;/m0./s1.
What are the key properties of ethene;(4S)-5-[(Z)-1-ethoxyprop-1-en-2-yl]-4-methoxy-2-methylcyclohex-2-en-1-one?
ethene;(4S)-5-[(Z)-1-ethoxyprop-1-en-2-yl]-4-methoxy-2-methylcyclohex-2-en-1-one has a molecular weight of 252.35 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;(4S)-5-[(Z)-1-ethoxyprop-1-en-2-yl]-4-methoxy-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 143984464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).