(Z)-1-(1-ethylcyclohexyl)-3-methoxy-3-(1,4,4-trimethylcyclohexyl)prop-2-en-1-one

C21H36O2 — CID 166917743

IUPAC(Z)-1-(1-ethylcyclohexyl)-3-methoxy-3-(1,4,4-trimethylcyclohexyl)prop-2-en-1-one
SMILESCCC1(C(=O)/C=C(\OC)C2(C)CCC(C)(C)CC2)CCCCC1
InChIInChI=1S/C21H36O2/c1-6-21(10-8-7-9-11-21)17(22)16-18(23-5)20(4)14-12-19(2,3)13-15-20/h16H,6-15H2,1-5H3/b18-16-
InChIKeyZHQZQIYXITVVSN-VLGSPTGOSA-N
MW320.52 g/mol
LogP6.05
Rot. Bonds5

About (Z)-1-(1-ethylcyclohexyl)-3-methoxy-3-(1,4,4-trimethylcyclohexyl)prop-2-en-1-one

(Z)-1-(1-ethylcyclohexyl)-3-methoxy-3-(1,4,4-trimethylcyclohexyl)prop-2-en-1-one (PubChem CID 166917743) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is (Z)-1-(1-ethylcyclohexyl)-3-methoxy-3-(1,4,4-trimethylcyclohexyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(1-ethylcyclohexyl)-3-methoxy-3-(1,4,4-trimethylcyclohexyl)prop-2-en-1-one
PubChem CID166917743
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name(Z)-1-(1-ethylcyclohexyl)-3-methoxy-3-(1,4,4-trimethylcyclohexyl)prop-2-en-1-one
SMILESCCC1(C(=O)/C=C(\OC)C2(C)CCC(C)(C)CC2)CCCCC1
InChIInChI=1S/C21H36O2/c1-6-21(10-8-7-9-11-21)17(22)16-18(23-5)20(4)14-12-19(2,3)13-15-20/h16H,6-15H2,1-5H3/b18-16-
InChIKeyZHQZQIYXITVVSN-VLGSPTGOSA-N
XLogP6.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 56.05
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-(1-ethylcyclohexyl)-3-methoxy-3-(1,4,4-trimethylcyclohexyl)prop-2-en-1-one?
The IUPAC name of (Z)-1-(1-ethylcyclohexyl)-3-methoxy-3-(1,4,4-trimethylcyclohexyl)prop-2-en-1-one (CID 166917743) is (Z)-1-(1-ethylcyclohexyl)-3-methoxy-3-(1,4,4-trimethylcyclohexyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(1-ethylcyclohexyl)-3-methoxy-3-(1,4,4-trimethylcyclohexyl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-(1-ethylcyclohexyl)-3-methoxy-3-(1,4,4-trimethylcyclohexyl)prop-2-en-1-one is CCC1(C(=O)/C=C(\OC)C2(C)CCC(C)(C)CC2)CCCCC1.
What is the InChIKey of (Z)-1-(1-ethylcyclohexyl)-3-methoxy-3-(1,4,4-trimethylcyclohexyl)prop-2-en-1-one?
The InChIKey is ZHQZQIYXITVVSN-VLGSPTGOSA-N. The full InChI is InChI=1S/C21H36O2/c1-6-21(10-8-7-9-11-21)17(22)16-18(23-5)20(4)14-12-19(2,3)13-15-20/h16H,6-15H2,1-5H3/b18-16-.
What are the key properties of (Z)-1-(1-ethylcyclohexyl)-3-methoxy-3-(1,4,4-trimethylcyclohexyl)prop-2-en-1-one?
(Z)-1-(1-ethylcyclohexyl)-3-methoxy-3-(1,4,4-trimethylcyclohexyl)prop-2-en-1-one has a molecular weight of 320.52 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(1-ethylcyclohexyl)-3-methoxy-3-(1,4,4-trimethylcyclohexyl)prop-2-en-1-one is sourced from PubChem (CID 166917743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).