1,5-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentan-3-ol

C23H40O — CID 21332842

IUPAC1,5-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentan-3-ol
SMILESCC1(C)C2CCC(C2)C1CCC(O)CCC1C2CCC(C2)C1(C)C
InChIInChI=1S/C23H40O/c1-22(2)17-7-5-15(13-17)20(22)11-9-19(24)10-12-21-16-6-8-18(14-16)23(21,3)4/h15-21,24H,5-14H2,1-4H3
InChIKeyQITQPGGYTQMNJT-UHFFFAOYSA-N
MW332.57 g/mol
LogP6.05
Rot. Bonds6

About 1,5-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentan-3-ol

1,5-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentan-3-ol (PubChem CID 21332842) has the molecular formula C23H40O and a molecular weight of 332.57 g/mol. Its IUPAC name is 1,5-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentan-3-ol.

Molecular Properties

Compound Name1,5-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentan-3-ol
PubChem CID21332842
Molecular FormulaC23H40O
Molecular Weight332.57 g/mol
Exact Mass332.31
IUPAC Name1,5-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentan-3-ol
SMILESCC1(C)C2CCC(C2)C1CCC(O)CCC1C2CCC(C2)C1(C)C
InChIInChI=1S/C23H40O/c1-22(2)17-7-5-15(13-17)20(22)11-9-19(24)10-12-21-16-6-8-18(14-16)23(21,3)4/h15-21,24H,5-14H2,1-4H3
InChIKeyQITQPGGYTQMNJT-UHFFFAOYSA-N
XLogP6.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.57
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentan-3-ol?
The IUPAC name of 1,5-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentan-3-ol (CID 21332842) is 1,5-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentan-3-ol.
What is the SMILES notation for 1,5-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentan-3-ol?
The canonical SMILES for 1,5-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentan-3-ol is CC1(C)C2CCC(C2)C1CCC(O)CCC1C2CCC(C2)C1(C)C.
What is the InChIKey of 1,5-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentan-3-ol?
The InChIKey is QITQPGGYTQMNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O/c1-22(2)17-7-5-15(13-17)20(22)11-9-19(24)10-12-21-16-6-8-18(14-16)23(21,3)4/h15-21,24H,5-14H2,1-4H3.
What are the key properties of 1,5-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentan-3-ol?
1,5-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentan-3-ol has a molecular weight of 332.57 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentan-3-ol is sourced from PubChem (CID 21332842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).