2,2-dicyclohexyl-3-propylbutane-1,4-diol

C19H36O2 — CID 121316982

IUPAC2,2-dicyclohexyl-3-propylbutane-1,4-diol
SMILESCCCC(CO)C(CO)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C19H36O2/c1-2-9-18(14-20)19(15-21,16-10-5-3-6-11-16)17-12-7-4-8-13-17/h16-18,20-21H,2-15H2,1H3
InChIKeyDAGWMJCEKWTIAQ-UHFFFAOYSA-N
MW296.50 g/mol
LogP4.53
Rot. Bonds7

About 2,2-dicyclohexyl-3-propylbutane-1,4-diol

2,2-dicyclohexyl-3-propylbutane-1,4-diol (PubChem CID 121316982) has the molecular formula C19H36O2 and a molecular weight of 296.50 g/mol. Its IUPAC name is 2,2-dicyclohexyl-3-propylbutane-1,4-diol.

Molecular Properties

Compound Name2,2-dicyclohexyl-3-propylbutane-1,4-diol
PubChem CID121316982
Molecular FormulaC19H36O2
Molecular Weight296.50 g/mol
Exact Mass296.27
IUPAC Name2,2-dicyclohexyl-3-propylbutane-1,4-diol
SMILESCCCC(CO)C(CO)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C19H36O2/c1-2-9-18(14-20)19(15-21,16-10-5-3-6-11-16)17-12-7-4-8-13-17/h16-18,20-21H,2-15H2,1H3
InChIKeyDAGWMJCEKWTIAQ-UHFFFAOYSA-N
XLogP4.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dicyclohexyl-3-propylbutane-1,4-diol?
The IUPAC name of 2,2-dicyclohexyl-3-propylbutane-1,4-diol (CID 121316982) is 2,2-dicyclohexyl-3-propylbutane-1,4-diol.
What is the SMILES notation for 2,2-dicyclohexyl-3-propylbutane-1,4-diol?
The canonical SMILES for 2,2-dicyclohexyl-3-propylbutane-1,4-diol is CCCC(CO)C(CO)(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 2,2-dicyclohexyl-3-propylbutane-1,4-diol?
The InChIKey is DAGWMJCEKWTIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2/c1-2-9-18(14-20)19(15-21,16-10-5-3-6-11-16)17-12-7-4-8-13-17/h16-18,20-21H,2-15H2,1H3.
What are the key properties of 2,2-dicyclohexyl-3-propylbutane-1,4-diol?
2,2-dicyclohexyl-3-propylbutane-1,4-diol has a molecular weight of 296.50 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dicyclohexyl-3-propylbutane-1,4-diol is sourced from PubChem (CID 121316982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).