[3-ethyl-1,4-bis[4-(4-methylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methanol

C39H68O — CID 142004585

IUPAC[3-ethyl-1,4-bis[4-(4-methylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methanol
SMILESCCC1C(CO)C(C2CCC(C3CCC(C)CC3)CC2)C2CCCCC2C1C1CCC(C2CCC(C)CC2)CC1
InChIInChI=1S/C39H68O/c1-4-34-37(25-40)39(33-23-19-31(20-24-33)29-15-11-27(3)12-16-29)36-8-6-5-7-35(36)38(34)32-21-17-30(18-22-32)28-13-9-26(2)10-14-28/h26-40H,4-25H2,1-3H3
InChIKeyQNGKOYAKFDKLIU-UHFFFAOYSA-N
MW552.97 g/mol
LogP10.94
Rot. Bonds6

About [3-ethyl-1,4-bis[4-(4-methylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methanol

[3-ethyl-1,4-bis[4-(4-methylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methanol (PubChem CID 142004585) has the molecular formula C39H68O and a molecular weight of 552.97 g/mol. Its IUPAC name is [3-ethyl-1,4-bis[4-(4-methylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methanol.

Molecular Properties

Compound Name[3-ethyl-1,4-bis[4-(4-methylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methanol
PubChem CID142004585
Molecular FormulaC39H68O
Molecular Weight552.97 g/mol
Exact Mass552.53
IUPAC Name[3-ethyl-1,4-bis[4-(4-methylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methanol
SMILESCCC1C(CO)C(C2CCC(C3CCC(C)CC3)CC2)C2CCCCC2C1C1CCC(C2CCC(C)CC2)CC1
InChIInChI=1S/C39H68O/c1-4-34-37(25-40)39(33-23-19-31(20-24-33)29-15-11-27(3)12-16-29)36-8-6-5-7-35(36)38(34)32-21-17-30(18-22-32)28-13-9-26(2)10-14-28/h26-40H,4-25H2,1-3H3
InChIKeyQNGKOYAKFDKLIU-UHFFFAOYSA-N
XLogP10.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.97
LogP ≤ 510.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze [3-ethyl-1,4-bis[4-(4-methylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methanol with MolForge

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Related Compounds

1-ethyl-4-(4-methylcyclohexyl)cyclohexane
CID 19850420
[(1S,8R)-9-bicyclo[6.1.0]nonanyl]methanol
CID 130621162
[(1S,7R)-8-bicyclo[5.1.0]octanyl]methanol
CID 130650941
5-butyl-6-methyl-4-(4-methylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-ethyl-4-(3-methylcyclopentyl)cyclohexane
CID 157459026
butane;methylcyclopentane
CID 142053859
1-[3-(2,3-dimethylcyclohexyl)cyclopentyl]-2,3-diethyl-4-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 144809704
[4-(3-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-7-yl)cyclohexyl]methanol
CID 134271074
bicyclo[2.2.0]hexane;ethanol
CID 66985462
1-methyl-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexane;hydrate
CID 169431622
2-ethyl-1-(5-ethyl-6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;methylcyclopentane
CID 161039599
ethane;(4-methylcyclohexyl)methanol
CID 142233866
(3-methyl-9-bicyclo[3.3.1]nonanyl)methanol
CID 115013486

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-1,4-bis[4-(4-methylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methanol?
The IUPAC name of [3-ethyl-1,4-bis[4-(4-methylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methanol (CID 142004585) is [3-ethyl-1,4-bis[4-(4-methylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methanol.
What is the SMILES notation for [3-ethyl-1,4-bis[4-(4-methylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methanol?
The canonical SMILES for [3-ethyl-1,4-bis[4-(4-methylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methanol is CCC1C(CO)C(C2CCC(C3CCC(C)CC3)CC2)C2CCCCC2C1C1CCC(C2CCC(C)CC2)CC1.
What is the InChIKey of [3-ethyl-1,4-bis[4-(4-methylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methanol?
The InChIKey is QNGKOYAKFDKLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H68O/c1-4-34-37(25-40)39(33-23-19-31(20-24-33)29-15-11-27(3)12-16-29)36-8-6-5-7-35(36)38(34)32-21-17-30(18-22-32)28-13-9-26(2)10-14-28/h26-40H,4-25H2,1-3H3.
What are the key properties of [3-ethyl-1,4-bis[4-(4-methylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methanol?
[3-ethyl-1,4-bis[4-(4-methylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methanol has a molecular weight of 552.97 g/mol, XLogP of 10.94, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-1,4-bis[4-(4-methylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methanol is sourced from PubChem (CID 142004585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).