(2S,3R,4R,5R)-5-ethyl-3-methoxy-4-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one

C18H32O2 — CID 59080606

IUPAC(2S,3R,4R,5R)-5-ethyl-3-methoxy-4-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
SMILESCC[C@@H]1CC(=O)[C@@H](/C(C)=C/CCC(C)C)[C@H](OC)[C@@H]1C
InChIInChI=1S/C18H32O2/c1-7-15-11-16(19)17(18(20-6)14(15)5)13(4)10-8-9-12(2)3/h10,12,14-15,17-18H,7-9,11H2,1-6H3/b13-10+/t14-,15-,17-,18-/m1/s1
InChIKeyZLHRBXKJMBMKGC-HTTNULRLSA-N
MW280.45 g/mol
LogP4.64
Rot. Bonds6

About (2S,3R,4R,5R)-5-ethyl-3-methoxy-4-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one

(2S,3R,4R,5R)-5-ethyl-3-methoxy-4-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one (PubChem CID 59080606) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is (2S,3R,4R,5R)-5-ethyl-3-methoxy-4-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S,3R,4R,5R)-5-ethyl-3-methoxy-4-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
PubChem CID59080606
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name(2S,3R,4R,5R)-5-ethyl-3-methoxy-4-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
SMILESCC[C@@H]1CC(=O)[C@@H](/C(C)=C/CCC(C)C)[C@H](OC)[C@@H]1C
InChIInChI=1S/C18H32O2/c1-7-15-11-16(19)17(18(20-6)14(15)5)13(4)10-8-9-12(2)3/h10,12,14-15,17-18H,7-9,11H2,1-6H3/b13-10+/t14-,15-,17-,18-/m1/s1
InChIKeyZLHRBXKJMBMKGC-HTTNULRLSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.45
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-[(1R,3R,4R,5S)-3-ethoxy-4-(4-fluorocyclohexen-1-yl)-5-methylcyclohexyl]ethanone
CID 118018282
7-Ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione
CID 85365181
8-Ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione
CID 85404929
1-(2-butan-2-yl-5-hydroxy-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-hydroxypropan-1-one
CID 51136336
L-Menthyl 4-(1-cyclopentenylmethyl)-3-oxohexanoate
CID 101624470
Methyl 4-methyl-3-(3-methylbut-2-enyl)-2-oxo-6-propan-2-yloxycyclohexane-1-carboxylate
CID 20541666
2-methoxy-3,6-dimethyl-5-[(E)-prop-1-enyl]cyclohexane-1,4-dione
CID 59119217
(2S,3R,4R,5R)-3-methoxy-4,5-dimethyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
CID 60115091
(2S,3R,4R)-2-(cyclohexen-1-yl)-3-methoxy-4-methylcyclohexan-1-one
CID 60115096
(2S,3R,4R)-3-methoxy-4-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
CID 60115098
2-(3,8-Diethyl-6-methyldec-5-en-3-yl)-5-methoxy-3,6-dimethylcyclohexane-1,4-dione
CID 91048946
(2S,3R,4S,5R,6R)-4-(methoxymethoxy)-2,3,6-trimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexan-1-one
CID 118242770

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-5-ethyl-3-methoxy-4-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one?
The IUPAC name of (2S,3R,4R,5R)-5-ethyl-3-methoxy-4-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one (CID 59080606) is (2S,3R,4R,5R)-5-ethyl-3-methoxy-4-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one.
What is the SMILES notation for (2S,3R,4R,5R)-5-ethyl-3-methoxy-4-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one?
The canonical SMILES for (2S,3R,4R,5R)-5-ethyl-3-methoxy-4-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one is CC[C@@H]1CC(=O)[C@@H](/C(C)=C/CCC(C)C)[C@H](OC)[C@@H]1C.
What is the InChIKey of (2S,3R,4R,5R)-5-ethyl-3-methoxy-4-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one?
The InChIKey is ZLHRBXKJMBMKGC-HTTNULRLSA-N. The full InChI is InChI=1S/C18H32O2/c1-7-15-11-16(19)17(18(20-6)14(15)5)13(4)10-8-9-12(2)3/h10,12,14-15,17-18H,7-9,11H2,1-6H3/b13-10+/t14-,15-,17-,18-/m1/s1.
What are the key properties of (2S,3R,4R,5R)-5-ethyl-3-methoxy-4-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one?
(2S,3R,4R,5R)-5-ethyl-3-methoxy-4-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one has a molecular weight of 280.45 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-5-ethyl-3-methoxy-4-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one is sourced from PubChem (CID 59080606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).