trans-(2S,6S)-2,6-dicyclohexylcyclohexan-1-one

C18H30O — CID 36691423

IUPACtrans-(2S,6S)-2,6-dicyclohexylcyclohexan-1-one
SMILESO=C1[C@H](C2CCCCC2)CCC[C@H]1C1CCCCC1
InChIInChI=1S/C18H30O/c19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15/h14-17H,1-13H2/t16-,17-/m0/s1
InChIKeyBQTZXRJQXMPUHY-IRXDYDNUSA-N
MW262.44 g/mol
LogP5.13
Rot. Bonds2

About trans-(2S,6S)-2,6-dicyclohexylcyclohexan-1-one

trans-(2S,6S)-2,6-dicyclohexylcyclohexan-1-one (PubChem CID 36691423) has the molecular formula C18H30O and a molecular weight of 262.44 g/mol. Its IUPAC name is trans-(2S,6S)-2,6-dicyclohexylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,6S)-2,6-dicyclohexylcyclohexan-1-one
PubChem CID36691423
Molecular FormulaC18H30O
Molecular Weight262.44 g/mol
Exact Mass262.23
IUPAC Nametrans-(2S,6S)-2,6-dicyclohexylcyclohexan-1-one
SMILESO=C1[C@H](C2CCCCC2)CCC[C@H]1C1CCCCC1
InChIInChI=1S/C18H30O/c19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15/h14-17H,1-13H2/t16-,17-/m0/s1
InChIKeyBQTZXRJQXMPUHY-IRXDYDNUSA-N
XLogP5.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.44
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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(3aR,10aS)-2,3,3a,5,6,7,8,9,10,10a-decahydro-1H-cyclopenta[9]annulen-4-one
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CID 154595410
2,3-dicyclohexylcyclopropan-1-one
CID 11172060
(1R,13R)-bicyclo[11.2.0]pentadecan-14-one
CID 24895078
(3S)-3-cyclohexylpiperidin-2-one
CID 124514859
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CID 142000455
1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene
CID 58552309
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,2,3,3a,4,5,6,6a-octahydropentalene;cyclobutane;cycloheptane;cyclohexane;cyclooctane;cyclopentane;cyclopropane
CID 158726060
(3aR,12aR)-1,2,3,3a,4,5,6,7,8,9,10,11,12,12a-tetradecahydrocyclopenta[11]annulene
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Frequently Asked Questions

What is the IUPAC name of trans-(2S,6S)-2,6-dicyclohexylcyclohexan-1-one?
The IUPAC name of trans-(2S,6S)-2,6-dicyclohexylcyclohexan-1-one (CID 36691423) is trans-(2S,6S)-2,6-dicyclohexylcyclohexan-1-one.
What is the SMILES notation for trans-(2S,6S)-2,6-dicyclohexylcyclohexan-1-one?
The canonical SMILES for trans-(2S,6S)-2,6-dicyclohexylcyclohexan-1-one is O=C1[C@H](C2CCCCC2)CCC[C@H]1C1CCCCC1.
What is the InChIKey of trans-(2S,6S)-2,6-dicyclohexylcyclohexan-1-one?
The InChIKey is BQTZXRJQXMPUHY-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H30O/c19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15/h14-17H,1-13H2/t16-,17-/m0/s1.
What are the key properties of trans-(2S,6S)-2,6-dicyclohexylcyclohexan-1-one?
trans-(2S,6S)-2,6-dicyclohexylcyclohexan-1-one has a molecular weight of 262.44 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,6S)-2,6-dicyclohexylcyclohexan-1-one is sourced from PubChem (CID 36691423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).