(E)-3-(2,4-dimethoxycyclohexyl)-1-(6-hydroxy-2,3,4-trimethoxycyclohexyl)prop-2-en-1-one

C20H34O7 — CID 140523036

IUPAC(E)-3-(2,4-dimethoxycyclohexyl)-1-(6-hydroxy-2,3,4-trimethoxycyclohexyl)prop-2-en-1-one
SMILESCOC1CCC(/C=C/C(=O)C2C(O)CC(OC)C(OC)C2OC)C(OC)C1
InChIInChI=1S/C20H34O7/c1-23-13-8-6-12(16(10-13)24-2)7-9-14(21)18-15(22)11-17(25-3)19(26-4)20(18)27-5/h7,9,12-13,15-20,22H,6,8,10-11H2,1-5H3/b9-7+
InChIKeyFLRPMKOPAZCIGK-VQHVLOKHSA-N
MW386.49 g/mol
LogP1.37
Rot. Bonds8

About (E)-3-(2,4-dimethoxycyclohexyl)-1-(6-hydroxy-2,3,4-trimethoxycyclohexyl)prop-2-en-1-one

(E)-3-(2,4-dimethoxycyclohexyl)-1-(6-hydroxy-2,3,4-trimethoxycyclohexyl)prop-2-en-1-one (PubChem CID 140523036) has the molecular formula C20H34O7 and a molecular weight of 386.49 g/mol. Its IUPAC name is (E)-3-(2,4-dimethoxycyclohexyl)-1-(6-hydroxy-2,3,4-trimethoxycyclohexyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,4-dimethoxycyclohexyl)-1-(6-hydroxy-2,3,4-trimethoxycyclohexyl)prop-2-en-1-one
PubChem CID140523036
Molecular FormulaC20H34O7
Molecular Weight386.49 g/mol
Exact Mass386.23
IUPAC Name(E)-3-(2,4-dimethoxycyclohexyl)-1-(6-hydroxy-2,3,4-trimethoxycyclohexyl)prop-2-en-1-one
SMILESCOC1CCC(/C=C/C(=O)C2C(O)CC(OC)C(OC)C2OC)C(OC)C1
InChIInChI=1S/C20H34O7/c1-23-13-8-6-12(16(10-13)24-2)7-9-14(21)18-15(22)11-17(25-3)19(26-4)20(18)27-5/h7,9,12-13,15-20,22H,6,8,10-11H2,1-5H3/b9-7+
InChIKeyFLRPMKOPAZCIGK-VQHVLOKHSA-N
XLogP1.37
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimethoxycyclohexyl)-1-(6-hydroxy-2,3,4-trimethoxycyclohexyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,4-dimethoxycyclohexyl)-1-(6-hydroxy-2,3,4-trimethoxycyclohexyl)prop-2-en-1-one (CID 140523036) is (E)-3-(2,4-dimethoxycyclohexyl)-1-(6-hydroxy-2,3,4-trimethoxycyclohexyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,4-dimethoxycyclohexyl)-1-(6-hydroxy-2,3,4-trimethoxycyclohexyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,4-dimethoxycyclohexyl)-1-(6-hydroxy-2,3,4-trimethoxycyclohexyl)prop-2-en-1-one is COC1CCC(/C=C/C(=O)C2C(O)CC(OC)C(OC)C2OC)C(OC)C1.
What is the InChIKey of (E)-3-(2,4-dimethoxycyclohexyl)-1-(6-hydroxy-2,3,4-trimethoxycyclohexyl)prop-2-en-1-one?
The InChIKey is FLRPMKOPAZCIGK-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H34O7/c1-23-13-8-6-12(16(10-13)24-2)7-9-14(21)18-15(22)11-17(25-3)19(26-4)20(18)27-5/h7,9,12-13,15-20,22H,6,8,10-11H2,1-5H3/b9-7+.
What are the key properties of (E)-3-(2,4-dimethoxycyclohexyl)-1-(6-hydroxy-2,3,4-trimethoxycyclohexyl)prop-2-en-1-one?
(E)-3-(2,4-dimethoxycyclohexyl)-1-(6-hydroxy-2,3,4-trimethoxycyclohexyl)prop-2-en-1-one has a molecular weight of 386.49 g/mol, XLogP of 1.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethoxycyclohexyl)-1-(6-hydroxy-2,3,4-trimethoxycyclohexyl)prop-2-en-1-one is sourced from PubChem (CID 140523036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).