(1S,3R)-1,3-dicyclohexyl-2-(3,3-dimethylbut-1-ynyl)propane-1,3-diol

C21H36O2 — CID 139092509

IUPAC(1S,3R)-1,3-dicyclohexyl-2-(3,3-dimethylbut-1-ynyl)propane-1,3-diol
SMILESCC(C)(C)C#CC([C@H](O)C1CCCCC1)[C@@H](O)C1CCCCC1
InChIInChI=1S/C21H36O2/c1-21(2,3)15-14-18(19(22)16-10-6-4-7-11-16)20(23)17-12-8-5-9-13-17/h16-20,22-23H,4-13H2,1-3H3/t18?,19-,20+
InChIKeyBNDUNVZGDBZEDK-IHWFROFDSA-N
MW320.52 g/mol
LogP4.53
Rot. Bonds4

About (1S,3R)-1,3-dicyclohexyl-2-(3,3-dimethylbut-1-ynyl)propane-1,3-diol

(1S,3R)-1,3-dicyclohexyl-2-(3,3-dimethylbut-1-ynyl)propane-1,3-diol (PubChem CID 139092509) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is (1S,3R)-1,3-dicyclohexyl-2-(3,3-dimethylbut-1-ynyl)propane-1,3-diol.

Molecular Properties

Compound Name(1S,3R)-1,3-dicyclohexyl-2-(3,3-dimethylbut-1-ynyl)propane-1,3-diol
PubChem CID139092509
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name(1S,3R)-1,3-dicyclohexyl-2-(3,3-dimethylbut-1-ynyl)propane-1,3-diol
SMILESCC(C)(C)C#CC([C@H](O)C1CCCCC1)[C@@H](O)C1CCCCC1
InChIInChI=1S/C21H36O2/c1-21(2,3)15-14-18(19(22)16-10-6-4-7-11-16)20(23)17-12-8-5-9-13-17/h16-20,22-23H,4-13H2,1-3H3/t18?,19-,20+
InChIKeyBNDUNVZGDBZEDK-IHWFROFDSA-N
XLogP4.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.52
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1,3-dicyclohexyl-2-(3,3-dimethylbut-1-ynyl)propane-1,3-diol?
The IUPAC name of (1S,3R)-1,3-dicyclohexyl-2-(3,3-dimethylbut-1-ynyl)propane-1,3-diol (CID 139092509) is (1S,3R)-1,3-dicyclohexyl-2-(3,3-dimethylbut-1-ynyl)propane-1,3-diol.
What is the SMILES notation for (1S,3R)-1,3-dicyclohexyl-2-(3,3-dimethylbut-1-ynyl)propane-1,3-diol?
The canonical SMILES for (1S,3R)-1,3-dicyclohexyl-2-(3,3-dimethylbut-1-ynyl)propane-1,3-diol is CC(C)(C)C#CC([C@H](O)C1CCCCC1)[C@@H](O)C1CCCCC1.
What is the InChIKey of (1S,3R)-1,3-dicyclohexyl-2-(3,3-dimethylbut-1-ynyl)propane-1,3-diol?
The InChIKey is BNDUNVZGDBZEDK-IHWFROFDSA-N. The full InChI is InChI=1S/C21H36O2/c1-21(2,3)15-14-18(19(22)16-10-6-4-7-11-16)20(23)17-12-8-5-9-13-17/h16-20,22-23H,4-13H2,1-3H3/t18?,19-,20+.
What are the key properties of (1S,3R)-1,3-dicyclohexyl-2-(3,3-dimethylbut-1-ynyl)propane-1,3-diol?
(1S,3R)-1,3-dicyclohexyl-2-(3,3-dimethylbut-1-ynyl)propane-1,3-diol has a molecular weight of 320.52 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1,3-dicyclohexyl-2-(3,3-dimethylbut-1-ynyl)propane-1,3-diol is sourced from PubChem (CID 139092509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).