2-[4-(oxan-4-yl)butyl]bicyclo[2.2.1]heptan-2-ol

C16H28O2 — CID 114191769

IUPAC2-[4-(oxan-4-yl)butyl]bicyclo[2.2.1]heptan-2-ol
SMILESOC1(CCCCC2CCOCC2)CC2CCC1C2
InChIInChI=1S/C16H28O2/c17-16(12-14-4-5-15(16)11-14)8-2-1-3-13-6-9-18-10-7-13/h13-15,17H,1-12H2
InChIKeyNKRVOYHNMFLBBZ-UHFFFAOYSA-N
MW252.40 g/mol
LogP3.52
Rot. Bonds5

About 2-[4-(oxan-4-yl)butyl]bicyclo[2.2.1]heptan-2-ol

2-[4-(oxan-4-yl)butyl]bicyclo[2.2.1]heptan-2-ol (PubChem CID 114191769) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 2-[4-(oxan-4-yl)butyl]bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name2-[4-(oxan-4-yl)butyl]bicyclo[2.2.1]heptan-2-ol
PubChem CID114191769
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name2-[4-(oxan-4-yl)butyl]bicyclo[2.2.1]heptan-2-ol
SMILESOC1(CCCCC2CCOCC2)CC2CCC1C2
InChIInChI=1S/C16H28O2/c17-16(12-14-4-5-15(16)11-14)8-2-1-3-13-6-9-18-10-7-13/h13-15,17H,1-12H2
InChIKeyNKRVOYHNMFLBBZ-UHFFFAOYSA-N
XLogP3.52
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,4S)-2-(2-hydroxyethyl)bicyclo[2.2.1]heptan-2-ol
CID 130877530
(1S,2S,4S)-2-(2-aminoethyl)bicyclo[2.2.1]heptan-2-ol
CID 124594733
CID 88999867
CID 88999867
1-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)propan-2-one
CID 130036822
1,1,2,2-tetrafluoro-7-(oxan-4-yl)heptan-3-one
CID 114193017
2-(6-hydroxy-6-bicyclo[3.2.1]octanyl)ethyl 2,2-dimethylpropanoate
CID 163413781
4-(oxan-4-yl)butane-1-sulfonamide
CID 165485464
[(2R)-1-[4-(oxan-4-yl)butyl]pyrrolidin-2-yl]methanol
CID 114192421
3-chloro-8-[4-(oxan-4-yl)butyl]-8-azabicyclo[3.2.1]octane
CID 114192643
1-(oxan-4-yl)undecan-5-ol
CID 114191725
1-(oxan-4-yl)dodecan-5-one
CID 114192976
3-[cyclopropyl-[4-(oxan-4-yl)butyl]amino]propanoic acid
CID 114191532

Frequently Asked Questions

What is the IUPAC name of 2-[4-(oxan-4-yl)butyl]bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of 2-[4-(oxan-4-yl)butyl]bicyclo[2.2.1]heptan-2-ol (CID 114191769) is 2-[4-(oxan-4-yl)butyl]bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for 2-[4-(oxan-4-yl)butyl]bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for 2-[4-(oxan-4-yl)butyl]bicyclo[2.2.1]heptan-2-ol is OC1(CCCCC2CCOCC2)CC2CCC1C2.
What is the InChIKey of 2-[4-(oxan-4-yl)butyl]bicyclo[2.2.1]heptan-2-ol?
The InChIKey is NKRVOYHNMFLBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c17-16(12-14-4-5-15(16)11-14)8-2-1-3-13-6-9-18-10-7-13/h13-15,17H,1-12H2.
What are the key properties of 2-[4-(oxan-4-yl)butyl]bicyclo[2.2.1]heptan-2-ol?
2-[4-(oxan-4-yl)butyl]bicyclo[2.2.1]heptan-2-ol has a molecular weight of 252.40 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxan-4-yl)butyl]bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 114191769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).