(Z)-1,3-bis(4,4-dimethylcyclohexyl)-3-methoxyprop-2-en-1-one

C20H34O2 — CID 166912991

IUPAC(Z)-1,3-bis(4,4-dimethylcyclohexyl)-3-methoxyprop-2-en-1-one
SMILESCO/C(=C\C(=O)C1CCC(C)(C)CC1)C1CCC(C)(C)CC1
InChIInChI=1S/C20H34O2/c1-19(2)10-6-15(7-11-19)17(21)14-18(22-5)16-8-12-20(3,4)13-9-16/h14-16H,6-13H2,1-5H3/b18-14-
InChIKeyZNMBNVIYPCNLLW-JXAWBTAJSA-N
MW306.49 g/mol
LogP5.52
Rot. Bonds4

About (Z)-1,3-bis(4,4-dimethylcyclohexyl)-3-methoxyprop-2-en-1-one

(Z)-1,3-bis(4,4-dimethylcyclohexyl)-3-methoxyprop-2-en-1-one (PubChem CID 166912991) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (Z)-1,3-bis(4,4-dimethylcyclohexyl)-3-methoxyprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1,3-bis(4,4-dimethylcyclohexyl)-3-methoxyprop-2-en-1-one
PubChem CID166912991
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(Z)-1,3-bis(4,4-dimethylcyclohexyl)-3-methoxyprop-2-en-1-one
SMILESCO/C(=C\C(=O)C1CCC(C)(C)CC1)C1CCC(C)(C)CC1
InChIInChI=1S/C20H34O2/c1-19(2)10-6-15(7-11-19)17(21)14-18(22-5)16-8-12-20(3,4)13-9-16/h14-16H,6-13H2,1-5H3/b18-14-
InChIKeyZNMBNVIYPCNLLW-JXAWBTAJSA-N
XLogP5.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.52
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1,3-bis(4,4-dimethylcyclohexyl)-3-methoxyprop-2-en-1-one?
The IUPAC name of (Z)-1,3-bis(4,4-dimethylcyclohexyl)-3-methoxyprop-2-en-1-one (CID 166912991) is (Z)-1,3-bis(4,4-dimethylcyclohexyl)-3-methoxyprop-2-en-1-one.
What is the SMILES notation for (Z)-1,3-bis(4,4-dimethylcyclohexyl)-3-methoxyprop-2-en-1-one?
The canonical SMILES for (Z)-1,3-bis(4,4-dimethylcyclohexyl)-3-methoxyprop-2-en-1-one is CO/C(=C\C(=O)C1CCC(C)(C)CC1)C1CCC(C)(C)CC1.
What is the InChIKey of (Z)-1,3-bis(4,4-dimethylcyclohexyl)-3-methoxyprop-2-en-1-one?
The InChIKey is ZNMBNVIYPCNLLW-JXAWBTAJSA-N. The full InChI is InChI=1S/C20H34O2/c1-19(2)10-6-15(7-11-19)17(21)14-18(22-5)16-8-12-20(3,4)13-9-16/h14-16H,6-13H2,1-5H3/b18-14-.
What are the key properties of (Z)-1,3-bis(4,4-dimethylcyclohexyl)-3-methoxyprop-2-en-1-one?
(Z)-1,3-bis(4,4-dimethylcyclohexyl)-3-methoxyprop-2-en-1-one has a molecular weight of 306.49 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,3-bis(4,4-dimethylcyclohexyl)-3-methoxyprop-2-en-1-one is sourced from PubChem (CID 166912991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).