cis-(2S,5S)-5-(4-ethoxyphenyl)-2-pentylcyclohexan-1-one

C19H28O2 — CID 139641241

IUPACcis-(2S,5S)-5-(4-ethoxyphenyl)-2-pentylcyclohexan-1-one
SMILESCCCCC[C@H]1CC[C@H](c2ccc(OCC)cc2)CC1=O
InChIInChI=1S/C19H28O2/c1-3-5-6-7-16-8-9-17(14-19(16)20)15-10-12-18(13-11-15)21-4-2/h10-13,16-17H,3-9,14H2,1-2H3/t16-,17-/m0/s1
InChIKeyPAEOKTVMPCOSJK-IRXDYDNUSA-N
MW288.43 g/mol
LogP5.12
Rot. Bonds7

About cis-(2S,5S)-5-(4-ethoxyphenyl)-2-pentylcyclohexan-1-one

cis-(2S,5S)-5-(4-ethoxyphenyl)-2-pentylcyclohexan-1-one (PubChem CID 139641241) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is cis-(2S,5S)-5-(4-ethoxyphenyl)-2-pentylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,5S)-5-(4-ethoxyphenyl)-2-pentylcyclohexan-1-one
PubChem CID139641241
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Namecis-(2S,5S)-5-(4-ethoxyphenyl)-2-pentylcyclohexan-1-one
SMILESCCCCC[C@H]1CC[C@H](c2ccc(OCC)cc2)CC1=O
InChIInChI=1S/C19H28O2/c1-3-5-6-7-16-8-9-17(14-19(16)20)15-10-12-18(13-11-15)21-4-2/h10-13,16-17H,3-9,14H2,1-2H3/t16-,17-/m0/s1
InChIKeyPAEOKTVMPCOSJK-IRXDYDNUSA-N
XLogP5.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4-ethoxyphenyl)-2-propylcyclohexan-1-one
CID 2838181
1-ethoxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 18605125
1-ethoxy-4-[4-(4-undecylcyclohexyl)phenyl]benzene
CID 20539346
1-(4-butylcyclohexyl)-4-ethoxybenzene
CID 3019938
5-(4-ethoxyphenyl)-2-hexyloxane
CID 21247855
6-ethoxy-2-[4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849675
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)ethynyl]benzene
CID 23391128
1-(4-deuterio-4-propylcyclohexyl)-4-ethoxybenzene
CID 22857790

Frequently Asked Questions

What is the IUPAC name of cis-(2S,5S)-5-(4-ethoxyphenyl)-2-pentylcyclohexan-1-one?
The IUPAC name of cis-(2S,5S)-5-(4-ethoxyphenyl)-2-pentylcyclohexan-1-one (CID 139641241) is cis-(2S,5S)-5-(4-ethoxyphenyl)-2-pentylcyclohexan-1-one.
What is the SMILES notation for cis-(2S,5S)-5-(4-ethoxyphenyl)-2-pentylcyclohexan-1-one?
The canonical SMILES for cis-(2S,5S)-5-(4-ethoxyphenyl)-2-pentylcyclohexan-1-one is CCCCC[C@H]1CC[C@H](c2ccc(OCC)cc2)CC1=O.
What is the InChIKey of cis-(2S,5S)-5-(4-ethoxyphenyl)-2-pentylcyclohexan-1-one?
The InChIKey is PAEOKTVMPCOSJK-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H28O2/c1-3-5-6-7-16-8-9-17(14-19(16)20)15-10-12-18(13-11-15)21-4-2/h10-13,16-17H,3-9,14H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of cis-(2S,5S)-5-(4-ethoxyphenyl)-2-pentylcyclohexan-1-one?
cis-(2S,5S)-5-(4-ethoxyphenyl)-2-pentylcyclohexan-1-one has a molecular weight of 288.43 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,5S)-5-(4-ethoxyphenyl)-2-pentylcyclohexan-1-one is sourced from PubChem (CID 139641241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).