(2Z)-7-(1,1-dimethoxyethyl)-3-methyl-9-propan-2-ylidenecyclonon-2-en-1-one

C17H28O3 — CID 14355670

IUPAC(2Z)-7-(1,1-dimethoxyethyl)-3-methyl-9-propan-2-ylidenecyclonon-2-en-1-one
SMILESCOC(C)(OC)C1CCC/C(C)=C\C(=O)C(=C(C)C)C1
InChIInChI=1S/C17H28O3/c1-12(2)15-11-14(17(4,19-5)20-6)9-7-8-13(3)10-16(15)18/h10,14H,7-9,11H2,1-6H3/b13-10-
InChIKeyKVOOSXYCMHHNCT-RAXLEYEMSA-N
MW280.41 g/mol
LogP4.04
Rot. Bonds3

About (2Z)-7-(1,1-dimethoxyethyl)-3-methyl-9-propan-2-ylidenecyclonon-2-en-1-one

(2Z)-7-(1,1-dimethoxyethyl)-3-methyl-9-propan-2-ylidenecyclonon-2-en-1-one (PubChem CID 14355670) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (2Z)-7-(1,1-dimethoxyethyl)-3-methyl-9-propan-2-ylidenecyclonon-2-en-1-one.

Molecular Properties

Compound Name(2Z)-7-(1,1-dimethoxyethyl)-3-methyl-9-propan-2-ylidenecyclonon-2-en-1-one
PubChem CID14355670
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(2Z)-7-(1,1-dimethoxyethyl)-3-methyl-9-propan-2-ylidenecyclonon-2-en-1-one
SMILESCOC(C)(OC)C1CCC/C(C)=C\C(=O)C(=C(C)C)C1
InChIInChI=1S/C17H28O3/c1-12(2)15-11-14(17(4,19-5)20-6)9-7-8-13(3)10-16(15)18/h10,14H,7-9,11H2,1-6H3/b13-10-
InChIKeyKVOOSXYCMHHNCT-RAXLEYEMSA-N
XLogP4.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-7-(1,1-dimethoxyethyl)-3-methyl-9-propan-2-ylidenecyclonon-2-en-1-one?
The IUPAC name of (2Z)-7-(1,1-dimethoxyethyl)-3-methyl-9-propan-2-ylidenecyclonon-2-en-1-one (CID 14355670) is (2Z)-7-(1,1-dimethoxyethyl)-3-methyl-9-propan-2-ylidenecyclonon-2-en-1-one.
What is the SMILES notation for (2Z)-7-(1,1-dimethoxyethyl)-3-methyl-9-propan-2-ylidenecyclonon-2-en-1-one?
The canonical SMILES for (2Z)-7-(1,1-dimethoxyethyl)-3-methyl-9-propan-2-ylidenecyclonon-2-en-1-one is COC(C)(OC)C1CCC/C(C)=C\C(=O)C(=C(C)C)C1.
What is the InChIKey of (2Z)-7-(1,1-dimethoxyethyl)-3-methyl-9-propan-2-ylidenecyclonon-2-en-1-one?
The InChIKey is KVOOSXYCMHHNCT-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H28O3/c1-12(2)15-11-14(17(4,19-5)20-6)9-7-8-13(3)10-16(15)18/h10,14H,7-9,11H2,1-6H3/b13-10-.
What are the key properties of (2Z)-7-(1,1-dimethoxyethyl)-3-methyl-9-propan-2-ylidenecyclonon-2-en-1-one?
(2Z)-7-(1,1-dimethoxyethyl)-3-methyl-9-propan-2-ylidenecyclonon-2-en-1-one has a molecular weight of 280.41 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-7-(1,1-dimethoxyethyl)-3-methyl-9-propan-2-ylidenecyclonon-2-en-1-one is sourced from PubChem (CID 14355670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).