1,1-dimethyl-4-propan-2-ylcyclohexane;1-methyl-4-propan-2-ylcyclohexan-1-ol

C21H42O — CID 164960736

IUPAC1,1-dimethyl-4-propan-2-ylcyclohexane;1-methyl-4-propan-2-ylcyclohexan-1-ol
SMILESCC(C)C1CCC(C)(C)CC1.CC(C)C1CCC(C)(O)CC1
InChIInChI=1S/C11H22.C10H20O/c1-9(2)10-5-7-11(3,4)8-6-10;1-8(2)9-4-6-10(3,11)7-5-9/h9-10H,5-8H2,1-4H3;8-9,11H,4-7H2,1-3H3
InChIKeyBUNLCGUHHMMGMT-UHFFFAOYSA-N
MW310.57 g/mol
LogP6.44
Rot. Bonds2

About 1,1-dimethyl-4-propan-2-ylcyclohexane;1-methyl-4-propan-2-ylcyclohexan-1-ol

1,1-dimethyl-4-propan-2-ylcyclohexane;1-methyl-4-propan-2-ylcyclohexan-1-ol (PubChem CID 164960736) has the molecular formula C21H42O and a molecular weight of 310.57 g/mol. Its IUPAC name is 1,1-dimethyl-4-propan-2-ylcyclohexane;1-methyl-4-propan-2-ylcyclohexan-1-ol.

Molecular Properties

Compound Name1,1-dimethyl-4-propan-2-ylcyclohexane;1-methyl-4-propan-2-ylcyclohexan-1-ol
PubChem CID164960736
Molecular FormulaC21H42O
Molecular Weight310.57 g/mol
Exact Mass310.32
IUPAC Name1,1-dimethyl-4-propan-2-ylcyclohexane;1-methyl-4-propan-2-ylcyclohexan-1-ol
SMILESCC(C)C1CCC(C)(C)CC1.CC(C)C1CCC(C)(O)CC1
InChIInChI=1S/C11H22.C10H20O/c1-9(2)10-5-7-11(3,4)8-6-10;1-8(2)9-4-6-10(3,11)7-5-9/h9-10H,5-8H2,1-4H3;8-9,11H,4-7H2,1-3H3
InChIKeyBUNLCGUHHMMGMT-UHFFFAOYSA-N
XLogP6.44
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.57
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-4-propan-2-ylcyclohexane;1-methyl-4-propan-2-ylcyclohexan-1-ol?
The IUPAC name of 1,1-dimethyl-4-propan-2-ylcyclohexane;1-methyl-4-propan-2-ylcyclohexan-1-ol (CID 164960736) is 1,1-dimethyl-4-propan-2-ylcyclohexane;1-methyl-4-propan-2-ylcyclohexan-1-ol.
What is the SMILES notation for 1,1-dimethyl-4-propan-2-ylcyclohexane;1-methyl-4-propan-2-ylcyclohexan-1-ol?
The canonical SMILES for 1,1-dimethyl-4-propan-2-ylcyclohexane;1-methyl-4-propan-2-ylcyclohexan-1-ol is CC(C)C1CCC(C)(C)CC1.CC(C)C1CCC(C)(O)CC1.
What is the InChIKey of 1,1-dimethyl-4-propan-2-ylcyclohexane;1-methyl-4-propan-2-ylcyclohexan-1-ol?
The InChIKey is BUNLCGUHHMMGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22.C10H20O/c1-9(2)10-5-7-11(3,4)8-6-10;1-8(2)9-4-6-10(3,11)7-5-9/h9-10H,5-8H2,1-4H3;8-9,11H,4-7H2,1-3H3.
What are the key properties of 1,1-dimethyl-4-propan-2-ylcyclohexane;1-methyl-4-propan-2-ylcyclohexan-1-ol?
1,1-dimethyl-4-propan-2-ylcyclohexane;1-methyl-4-propan-2-ylcyclohexan-1-ol has a molecular weight of 310.57 g/mol, XLogP of 6.44, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-4-propan-2-ylcyclohexane;1-methyl-4-propan-2-ylcyclohexan-1-ol is sourced from PubChem (CID 164960736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).