2,2,3,3,4-pentamethylcyclohexadecane-1,1-diol

C21H42O2 — CID 139844944

IUPAC2,2,3,3,4-pentamethylcyclohexadecane-1,1-diol
SMILESCC1CCCCCCCCCCCCC(O)(O)C(C)(C)C1(C)C
InChIInChI=1S/C21H42O2/c1-18-16-14-12-10-8-6-7-9-11-13-15-17-21(22,23)20(4,5)19(18,2)3/h18,22-23H,6-17H2,1-5H3
InChIKeyOYWFKMYYNQXORQ-UHFFFAOYSA-N
MW326.57 g/mol
LogP6.05
Rot. Bonds

About 2,2,3,3,4-pentamethylcyclohexadecane-1,1-diol

2,2,3,3,4-pentamethylcyclohexadecane-1,1-diol (PubChem CID 139844944) has the molecular formula C21H42O2 and a molecular weight of 326.57 g/mol. Its IUPAC name is 2,2,3,3,4-pentamethylcyclohexadecane-1,1-diol.

Molecular Properties

Compound Name2,2,3,3,4-pentamethylcyclohexadecane-1,1-diol
PubChem CID139844944
Molecular FormulaC21H42O2
Molecular Weight326.57 g/mol
Exact Mass326.32
IUPAC Name2,2,3,3,4-pentamethylcyclohexadecane-1,1-diol
SMILESCC1CCCCCCCCCCCCC(O)(O)C(C)(C)C1(C)C
InChIInChI=1S/C21H42O2/c1-18-16-14-12-10-8-6-7-9-11-13-15-17-21(22,23)20(4,5)19(18,2)3/h18,22-23H,6-17H2,1-5H3
InChIKeyOYWFKMYYNQXORQ-UHFFFAOYSA-N
XLogP6.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4-pentamethylcyclohexadecane-1,1-diol?
The IUPAC name of 2,2,3,3,4-pentamethylcyclohexadecane-1,1-diol (CID 139844944) is 2,2,3,3,4-pentamethylcyclohexadecane-1,1-diol.
What is the SMILES notation for 2,2,3,3,4-pentamethylcyclohexadecane-1,1-diol?
The canonical SMILES for 2,2,3,3,4-pentamethylcyclohexadecane-1,1-diol is CC1CCCCCCCCCCCCC(O)(O)C(C)(C)C1(C)C.
What is the InChIKey of 2,2,3,3,4-pentamethylcyclohexadecane-1,1-diol?
The InChIKey is OYWFKMYYNQXORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-18-16-14-12-10-8-6-7-9-11-13-15-17-21(22,23)20(4,5)19(18,2)3/h18,22-23H,6-17H2,1-5H3.
What are the key properties of 2,2,3,3,4-pentamethylcyclohexadecane-1,1-diol?
2,2,3,3,4-pentamethylcyclohexadecane-1,1-diol has a molecular weight of 326.57 g/mol, XLogP of 6.05, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4-pentamethylcyclohexadecane-1,1-diol is sourced from PubChem (CID 139844944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).