2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexyl)octadecyl]cyclohexan-1-ol

C40H78O — CID 70877793

IUPAC2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexyl)octadecyl]cyclohexan-1-ol
SMILESCC(CCCCC(C)CCCC(C)CCC1C(C)C(O)CCC1(C)C)CCCC(C)CCC1C(C)CCCC1(C)C
InChIInChI=1S/C40H78O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h30-38,41H,11-29H2,1-10H3
InChIKeyJWCJRTXXUGKYQC-UHFFFAOYSA-N
MW575.06 g/mol
LogP12.89
Rot. Bonds19

About 2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexyl)octadecyl]cyclohexan-1-ol

2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexyl)octadecyl]cyclohexan-1-ol (PubChem CID 70877793) has the molecular formula C40H78O and a molecular weight of 575.06 g/mol. Its IUPAC name is 2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexyl)octadecyl]cyclohexan-1-ol.

Molecular Properties

Compound Name2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexyl)octadecyl]cyclohexan-1-ol
PubChem CID70877793
Molecular FormulaC40H78O
Molecular Weight575.06 g/mol
Exact Mass574.61
IUPAC Name2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexyl)octadecyl]cyclohexan-1-ol
SMILESCC(CCCCC(C)CCCC(C)CCC1C(C)C(O)CCC1(C)C)CCCC(C)CCC1C(C)CCCC1(C)C
InChIInChI=1S/C40H78O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h30-38,41H,11-29H2,1-10H3
InChIKeyJWCJRTXXUGKYQC-UHFFFAOYSA-N
XLogP12.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.06
LogP ≤ 512.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexyl)octadecyl]cyclohexan-1-ol with MolForge

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Related Compounds

cis-(2R,3S)-1,1,3-trimethyl-2-[(3S,7R,12S,16S)-3,7,12,16-tetramethyl-18-[(1R,6S)-2,2,6-trimethylcyclohexyl]octadecyl]cyclohexane
CID 162940926
2-(3,7-dimethylnonyl)-1,1,3-trimethylcyclohexane
CID 71374334
3,7-dimethyl-N-[3-[2-(2-propoxyethoxy)ethoxy]propyl]-9-(2,2,6-trimethylcyclohexyl)nonanamide
CID 139473549
1-[(1S)-2,2,6-trimethylcyclohexyl]heptan-3-ol;1-(2,2,6-trimethylcyclohexyl)heptan-3-ol
CID 157202478
3,7-dimethyl-N-[3-[2-[2-[3-(4-oxobutanoylamino)propoxy]ethoxy]ethoxy]propyl]-9-(2,2,6-trimethylcyclohexyl)nonanamide
CID 139473592
1,1,3,4-tetramethyl-2-(3-methylbutyl)cyclohexane
CID 123995287
propan-1-ol;1,1,3-trimethyl-2-propylcyclohexane
CID 67220237
trans-(1R,2S)-2-tert-butylcyclohexan-1-ol;1-(2,2,6-trimethylcyclohexyl)hexan-3-ol
CID 118982407
(1S,2R,4bR,10aR)-1-[(3S)-3,7-dimethylnonyl]-2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene
CID 91752429
2-but-3-enyl-1,1,3-trimethylcyclohexane
CID 91050583
(2R,3R,4S,4aR,5R,8aS)-3,4a,8,8-tetramethyl-4-[(3R)-3-methylpentyl]-5-silyloxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol
CID 123523016
(6S)-8-[(1R,2S,4bR,10aR)-2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthren-1-yl]-6-methyloctan-2-one
CID 91752443

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexyl)octadecyl]cyclohexan-1-ol?
The IUPAC name of 2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexyl)octadecyl]cyclohexan-1-ol (CID 70877793) is 2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexyl)octadecyl]cyclohexan-1-ol.
What is the SMILES notation for 2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexyl)octadecyl]cyclohexan-1-ol?
The canonical SMILES for 2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexyl)octadecyl]cyclohexan-1-ol is CC(CCCCC(C)CCCC(C)CCC1C(C)C(O)CCC1(C)C)CCCC(C)CCC1C(C)CCCC1(C)C.
What is the InChIKey of 2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexyl)octadecyl]cyclohexan-1-ol?
The InChIKey is JWCJRTXXUGKYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h30-38,41H,11-29H2,1-10H3.
What are the key properties of 2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexyl)octadecyl]cyclohexan-1-ol?
2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexyl)octadecyl]cyclohexan-1-ol has a molecular weight of 575.06 g/mol, XLogP of 12.89, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexyl)octadecyl]cyclohexan-1-ol is sourced from PubChem (CID 70877793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).