1-[4-tert-butyl-1-(hydroxymethyl)cyclohexyl]propan-2-ol

C14H28O2 — CID 13229863

IUPAC1-[4-tert-butyl-1-(hydroxymethyl)cyclohexyl]propan-2-ol
SMILESCC(O)CC1(CO)CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H28O2/c1-11(16)9-14(10-15)7-5-12(6-8-14)13(2,3)4/h11-12,15-16H,5-10H2,1-4H3
InChIKeyUHYLXTNVIYYQJD-UHFFFAOYSA-N
MW228.38 g/mol
LogP2.97
Rot. Bonds3

About 1-[4-tert-butyl-1-(hydroxymethyl)cyclohexyl]propan-2-ol

1-[4-tert-butyl-1-(hydroxymethyl)cyclohexyl]propan-2-ol (PubChem CID 13229863) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 1-[4-tert-butyl-1-(hydroxymethyl)cyclohexyl]propan-2-ol.

Molecular Properties

Compound Name1-[4-tert-butyl-1-(hydroxymethyl)cyclohexyl]propan-2-ol
PubChem CID13229863
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name1-[4-tert-butyl-1-(hydroxymethyl)cyclohexyl]propan-2-ol
SMILESCC(O)CC1(CO)CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H28O2/c1-11(16)9-14(10-15)7-5-12(6-8-14)13(2,3)4/h11-12,15-16H,5-10H2,1-4H3
InChIKeyUHYLXTNVIYYQJD-UHFFFAOYSA-N
XLogP2.97
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-tert-butyl-1-(hydroxymethyl)cyclohexyl]propan-2-ol?
The IUPAC name of 1-[4-tert-butyl-1-(hydroxymethyl)cyclohexyl]propan-2-ol (CID 13229863) is 1-[4-tert-butyl-1-(hydroxymethyl)cyclohexyl]propan-2-ol.
What is the SMILES notation for 1-[4-tert-butyl-1-(hydroxymethyl)cyclohexyl]propan-2-ol?
The canonical SMILES for 1-[4-tert-butyl-1-(hydroxymethyl)cyclohexyl]propan-2-ol is CC(O)CC1(CO)CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-[4-tert-butyl-1-(hydroxymethyl)cyclohexyl]propan-2-ol?
The InChIKey is UHYLXTNVIYYQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-11(16)9-14(10-15)7-5-12(6-8-14)13(2,3)4/h11-12,15-16H,5-10H2,1-4H3.
What are the key properties of 1-[4-tert-butyl-1-(hydroxymethyl)cyclohexyl]propan-2-ol?
1-[4-tert-butyl-1-(hydroxymethyl)cyclohexyl]propan-2-ol has a molecular weight of 228.38 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-tert-butyl-1-(hydroxymethyl)cyclohexyl]propan-2-ol is sourced from PubChem (CID 13229863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).