4-butan-2-yl-1,2-dimethylcyclohexan-1-ol;5-butan-2-yl-2,2-dimethylcyclohexan-1-ol;bis(1,2-dimethyl-4-propylcyclohexane)

C46H92O2 — CID 161438304

IUPAC4-butan-2-yl-1,2-dimethylcyclohexan-1-ol;5-butan-2-yl-2,2-dimethylcyclohexan-1-ol;bis(1,2-dimethyl-4-propylcyclohexane)
SMILESCCC(C)C1CCC(C)(C)C(O)C1.CCC(C)C1CCC(C)(O)C(C)C1.CCCC1CCC(C)C(C)C1.CCCC1CCC(C)C(C)C1
InChIInChI=1S/2C12H24O.2C11H22/c1-5-9(2)10-6-7-12(3,4)11(13)8-10;1-5-9(2)11-6-7-12(4,13)10(3)8-11;2*1-4-5-11-7-6-9(2)10(3)8-11/h2*9-11,13H,5-8H2,1-4H3;2*9-11H,4-8H2,1-3H3
InChIKeyVYXYWORRFJPJFQ-UHFFFAOYSA-N
MW677.24 g/mol
LogP14.16
Rot. Bonds8

About 4-butan-2-yl-1,2-dimethylcyclohexan-1-ol;5-butan-2-yl-2,2-dimethylcyclohexan-1-ol;bis(1,2-dimethyl-4-propylcyclohexane)

4-butan-2-yl-1,2-dimethylcyclohexan-1-ol;5-butan-2-yl-2,2-dimethylcyclohexan-1-ol;bis(1,2-dimethyl-4-propylcyclohexane) (PubChem CID 161438304) has the molecular formula C46H92O2 and a molecular weight of 677.24 g/mol. Its IUPAC name is 4-butan-2-yl-1,2-dimethylcyclohexan-1-ol;5-butan-2-yl-2,2-dimethylcyclohexan-1-ol;bis(1,2-dimethyl-4-propylcyclohexane).

Molecular Properties

Compound Name4-butan-2-yl-1,2-dimethylcyclohexan-1-ol;5-butan-2-yl-2,2-dimethylcyclohexan-1-ol;bis(1,2-dimethyl-4-propylcyclohexane)
PubChem CID161438304
Molecular FormulaC46H92O2
Molecular Weight677.24 g/mol
Exact Mass676.71
IUPAC Name4-butan-2-yl-1,2-dimethylcyclohexan-1-ol;5-butan-2-yl-2,2-dimethylcyclohexan-1-ol;bis(1,2-dimethyl-4-propylcyclohexane)
SMILESCCC(C)C1CCC(C)(C)C(O)C1.CCC(C)C1CCC(C)(O)C(C)C1.CCCC1CCC(C)C(C)C1.CCCC1CCC(C)C(C)C1
InChIInChI=1S/2C12H24O.2C11H22/c1-5-9(2)10-6-7-12(3,4)11(13)8-10;1-5-9(2)11-6-7-12(4,13)10(3)8-11;2*1-4-5-11-7-6-9(2)10(3)8-11/h2*9-11,13H,5-8H2,1-4H3;2*9-11H,4-8H2,1-3H3
InChIKeyVYXYWORRFJPJFQ-UHFFFAOYSA-N
XLogP14.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.24
LogP ≤ 514.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-butan-2-yl-1,2-dimethylcyclohexan-1-ol;5-butan-2-yl-2,2-dimethylcyclohexan-1-ol;bis(1,2-dimethyl-4-propylcyclohexane) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butan-2-yl-3-propylcyclopentane
CID 123336585
(2S)-2-methyl-4-propylcyclohexan-1-ol
CID 177268723
trans-(2R,4R)-1-methyl-4-propan-2-ylcyclohexane-1,2-diol
CID 54292427
cis-(4S,6R)-1,6-dimethyl-4-[(2R)-pentan-2-yl]cyclohexane-1,2-diol
CID 129073832
1-[1-[(3R)-3,4-dimethylcyclopentyl]ethyl]-4-propylcyclohexane
CID 142573573
5-amino-2,2-dimethylcyclohexan-1-ol;hydrochloride
CID 89158271
4-(3-bromobutyl)-1,2-dimethylcyclohexane
CID 64738699
2-pentan-2-yl-4-propylcyclohexan-1-ol
CID 107885956
2,2-dimethylbutane;(1R)-1,2-dimethylcyclopentane;bis(2-methylpentane);3-methylpentane;1,1,2,3,3-pentamethylcyclopentane;propylcyclopropane;1,2,3-trimethylcyclopentane;1,2,4-trimethylcyclopentane;(2R)-1,1,2-trimethylcyclopentane
CID 159734682
2-ethyl-5-propylcyclohexan-1-ol
CID 58534322
cis-(1R,3S)-1-methyl-3-propylcyclopentane
CID 59954450
2-butan-2-yl-1,3-dimethylcyclopentane
CID 90760041

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-1,2-dimethylcyclohexan-1-ol;5-butan-2-yl-2,2-dimethylcyclohexan-1-ol;bis(1,2-dimethyl-4-propylcyclohexane)?
The IUPAC name of 4-butan-2-yl-1,2-dimethylcyclohexan-1-ol;5-butan-2-yl-2,2-dimethylcyclohexan-1-ol;bis(1,2-dimethyl-4-propylcyclohexane) (CID 161438304) is 4-butan-2-yl-1,2-dimethylcyclohexan-1-ol;5-butan-2-yl-2,2-dimethylcyclohexan-1-ol;bis(1,2-dimethyl-4-propylcyclohexane).
What is the SMILES notation for 4-butan-2-yl-1,2-dimethylcyclohexan-1-ol;5-butan-2-yl-2,2-dimethylcyclohexan-1-ol;bis(1,2-dimethyl-4-propylcyclohexane)?
The canonical SMILES for 4-butan-2-yl-1,2-dimethylcyclohexan-1-ol;5-butan-2-yl-2,2-dimethylcyclohexan-1-ol;bis(1,2-dimethyl-4-propylcyclohexane) is CCC(C)C1CCC(C)(C)C(O)C1.CCC(C)C1CCC(C)(O)C(C)C1.CCCC1CCC(C)C(C)C1.CCCC1CCC(C)C(C)C1.
What is the InChIKey of 4-butan-2-yl-1,2-dimethylcyclohexan-1-ol;5-butan-2-yl-2,2-dimethylcyclohexan-1-ol;bis(1,2-dimethyl-4-propylcyclohexane)?
The InChIKey is VYXYWORRFJPJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H24O.2C11H22/c1-5-9(2)10-6-7-12(3,4)11(13)8-10;1-5-9(2)11-6-7-12(4,13)10(3)8-11;2*1-4-5-11-7-6-9(2)10(3)8-11/h2*9-11,13H,5-8H2,1-4H3;2*9-11H,4-8H2,1-3H3.
What are the key properties of 4-butan-2-yl-1,2-dimethylcyclohexan-1-ol;5-butan-2-yl-2,2-dimethylcyclohexan-1-ol;bis(1,2-dimethyl-4-propylcyclohexane)?
4-butan-2-yl-1,2-dimethylcyclohexan-1-ol;5-butan-2-yl-2,2-dimethylcyclohexan-1-ol;bis(1,2-dimethyl-4-propylcyclohexane) has a molecular weight of 677.24 g/mol, XLogP of 14.16, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-1,2-dimethylcyclohexan-1-ol;5-butan-2-yl-2,2-dimethylcyclohexan-1-ol;bis(1,2-dimethyl-4-propylcyclohexane) is sourced from PubChem (CID 161438304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).