3-(2-hydroxy-3-methylheptan-2-yl)adamantan-1-ol

C18H32O2 — CID 18323412

IUPAC3-(2-hydroxy-3-methylheptan-2-yl)adamantan-1-ol
SMILESCCCCC(C)C(C)(O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C18H32O2/c1-4-5-6-13(2)16(3,19)17-8-14-7-15(9-17)11-18(20,10-14)12-17/h13-15,19-20H,4-12H2,1-3H3
InChIKeyJYELCOGCHBXZOH-UHFFFAOYSA-N
MW280.45 g/mol
LogP3.89
Rot. Bonds5

About 3-(2-hydroxy-3-methylheptan-2-yl)adamantan-1-ol

3-(2-hydroxy-3-methylheptan-2-yl)adamantan-1-ol (PubChem CID 18323412) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is 3-(2-hydroxy-3-methylheptan-2-yl)adamantan-1-ol.

Molecular Properties

Compound Name3-(2-hydroxy-3-methylheptan-2-yl)adamantan-1-ol
PubChem CID18323412
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name3-(2-hydroxy-3-methylheptan-2-yl)adamantan-1-ol
SMILESCCCCC(C)C(C)(O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C18H32O2/c1-4-5-6-13(2)16(3,19)17-8-14-7-15(9-17)11-18(20,10-14)12-17/h13-15,19-20H,4-12H2,1-3H3
InChIKeyJYELCOGCHBXZOH-UHFFFAOYSA-N
XLogP3.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.45
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-3-methylheptan-2-yl)adamantan-1-ol?
The IUPAC name of 3-(2-hydroxy-3-methylheptan-2-yl)adamantan-1-ol (CID 18323412) is 3-(2-hydroxy-3-methylheptan-2-yl)adamantan-1-ol.
What is the SMILES notation for 3-(2-hydroxy-3-methylheptan-2-yl)adamantan-1-ol?
The canonical SMILES for 3-(2-hydroxy-3-methylheptan-2-yl)adamantan-1-ol is CCCCC(C)C(C)(O)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 3-(2-hydroxy-3-methylheptan-2-yl)adamantan-1-ol?
The InChIKey is JYELCOGCHBXZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2/c1-4-5-6-13(2)16(3,19)17-8-14-7-15(9-17)11-18(20,10-14)12-17/h13-15,19-20H,4-12H2,1-3H3.
What are the key properties of 3-(2-hydroxy-3-methylheptan-2-yl)adamantan-1-ol?
3-(2-hydroxy-3-methylheptan-2-yl)adamantan-1-ol has a molecular weight of 280.45 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-3-methylheptan-2-yl)adamantan-1-ol is sourced from PubChem (CID 18323412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).