3-(1-adamantyl)butane-1,3-diol

C14H24O2 — CID 2802841

IUPAC3-(1-adamantyl)butane-1,3-diol
SMILESCC(O)(CCO)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H24O2/c1-13(16,2-3-15)14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12,15-16H,2-9H2,1H3
InChIKeyAYTFFACXPPDYFK-UHFFFAOYSA-N
MW224.34 g/mol
LogP2.34
Rot. Bonds3

About 3-(1-adamantyl)butane-1,3-diol

3-(1-adamantyl)butane-1,3-diol (PubChem CID 2802841) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 3-(1-adamantyl)butane-1,3-diol.

Molecular Properties

Compound Name3-(1-adamantyl)butane-1,3-diol
PubChem CID2802841
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name3-(1-adamantyl)butane-1,3-diol
SMILESCC(O)(CCO)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H24O2/c1-13(16,2-3-15)14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12,15-16H,2-9H2,1H3
InChIKeyAYTFFACXPPDYFK-UHFFFAOYSA-N
XLogP2.34
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-Adamantyl]propan-2-ol
CID 300814
Tricyclo(3.3.1.1'3,7)dec-1-ylmethanol
CID 64556
2-(Tricyclo(3.3.1.1'3,7)dec-1-yl)ethanol
CID 110810
1,3-Adamantanedimethanol
CID 703011
3,5-Dimethyl-1-adamantanemethanol
CID 4050097
(1S)-1-(adamantan-1-yl)ethan-1-ol
CID 7058341
1-(Hydroxymethyl)adamantan-2-ol
CID 596248
2-(1-Adamantyl)propanol
CID 64286
1-(1-Adamantyl)propan-1-ol
CID 584510
3-(1-Adamantyl)pentan-3-ol
CID 3916017
3-Isopropyl-1-adamantanol
CID 14176969
3-(Hydroxymethyl)adamantan-1-ol
CID 12070475

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)butane-1,3-diol?
The IUPAC name of 3-(1-adamantyl)butane-1,3-diol (CID 2802841) is 3-(1-adamantyl)butane-1,3-diol.
What is the SMILES notation for 3-(1-adamantyl)butane-1,3-diol?
The canonical SMILES for 3-(1-adamantyl)butane-1,3-diol is CC(O)(CCO)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)butane-1,3-diol?
The InChIKey is AYTFFACXPPDYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-13(16,2-3-15)14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12,15-16H,2-9H2,1H3.
What are the key properties of 3-(1-adamantyl)butane-1,3-diol?
3-(1-adamantyl)butane-1,3-diol has a molecular weight of 224.34 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)butane-1,3-diol is sourced from PubChem (CID 2802841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).