(5R,6S)-5-(1-ethoxyethoxymethyl)-6-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one

C16H26O3 — CID 154720694

IUPAC(5R,6S)-5-(1-ethoxyethoxymethyl)-6-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one
SMILESCCOC(C)OC[C@@H]1CC=CC(=O)[C@H]1/C=C/C(C)C
InChIInChI=1S/C16H26O3/c1-5-18-13(4)19-11-14-7-6-8-16(17)15(14)10-9-12(2)3/h6,8-10,12-15H,5,7,11H2,1-4H3/b10-9+/t13?,14-,15-/m0/s1
InChIKeyXKAYIZXKYPJBJZ-CQTSEUIMSA-N
MW266.38 g/mol
LogP3.36
Rot. Bonds7

About (5R,6S)-5-(1-ethoxyethoxymethyl)-6-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one

(5R,6S)-5-(1-ethoxyethoxymethyl)-6-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one (PubChem CID 154720694) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (5R,6S)-5-(1-ethoxyethoxymethyl)-6-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R,6S)-5-(1-ethoxyethoxymethyl)-6-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one
PubChem CID154720694
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(5R,6S)-5-(1-ethoxyethoxymethyl)-6-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one
SMILESCCOC(C)OC[C@@H]1CC=CC(=O)[C@H]1/C=C/C(C)C
InChIInChI=1S/C16H26O3/c1-5-18-13(4)19-11-14-7-6-8-16(17)15(14)10-9-12(2)3/h6,8-10,12-15H,5,7,11H2,1-4H3/b10-9+/t13?,14-,15-/m0/s1
InChIKeyXKAYIZXKYPJBJZ-CQTSEUIMSA-N
XLogP3.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.36
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5R,6S)-5-(1-ethoxyethoxymethyl)-6-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one with MolForge

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Related Compounds

5-(1-Ethoxyethoxymethyl)cyclohex-2-en-1-one
CID 85385459
6-((1,3-Dioxolan-2-yl)-2-ethyl)-5-isopropenyl-2-methyl-2-cyclohexen-1-one
CID 129705601
(4R)-4-[2-(methoxymethoxy)ethyl]cyclohex-2-en-1-one
CID 162418960
(5R,6R)-6-(3,3-diethoxypropyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 11066324
(4S,5S)-4-((Methoxymethoxy)methyl)-5-methyl-2-cyclopenten-1-one
CID 11263746
(5R,6R)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-one
CID 21608230
[(1S)-5-oxocyclohex-3-en-1-yl]methyl butanoate
CID 18658042
1-Oxo-5-butyroyloxymethyl-2-cyclohexene
CID 18951498
(2Z,6Z)-5-(oxan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one
CID 20164363
5-(Dimethoxymethyl)cyclohex-2-en-1-one
CID 57024438
5-(Oxan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one
CID 57072361
5-(1-Ethoxyethoxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one
CID 57218912

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-(1-ethoxyethoxymethyl)-6-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one?
The IUPAC name of (5R,6S)-5-(1-ethoxyethoxymethyl)-6-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one (CID 154720694) is (5R,6S)-5-(1-ethoxyethoxymethyl)-6-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one.
What is the SMILES notation for (5R,6S)-5-(1-ethoxyethoxymethyl)-6-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one?
The canonical SMILES for (5R,6S)-5-(1-ethoxyethoxymethyl)-6-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one is CCOC(C)OC[C@@H]1CC=CC(=O)[C@H]1/C=C/C(C)C.
What is the InChIKey of (5R,6S)-5-(1-ethoxyethoxymethyl)-6-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one?
The InChIKey is XKAYIZXKYPJBJZ-CQTSEUIMSA-N. The full InChI is InChI=1S/C16H26O3/c1-5-18-13(4)19-11-14-7-6-8-16(17)15(14)10-9-12(2)3/h6,8-10,12-15H,5,7,11H2,1-4H3/b10-9+/t13?,14-,15-/m0/s1.
What are the key properties of (5R,6S)-5-(1-ethoxyethoxymethyl)-6-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one?
(5R,6S)-5-(1-ethoxyethoxymethyl)-6-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one has a molecular weight of 266.38 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-(1-ethoxyethoxymethyl)-6-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one is sourced from PubChem (CID 154720694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).