3-[7-butyl-1-(3-hydroxypropyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]propan-1-ol

C21H40O2 — CID 177137807

IUPAC3-[7-butyl-1-(3-hydroxypropyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]propan-1-ol
SMILESCCCCC1(C)CC2CC(C)(CCCO)CC(CCCO)(C2)C1
InChIInChI=1S/C21H40O2/c1-4-5-8-19(2)13-18-14-20(3,9-6-11-22)17-21(15-18,16-19)10-7-12-23/h18,22-23H,4-17H2,1-3H3
InChIKeyIDVFEUDEABHBKJ-UHFFFAOYSA-N
MW324.55 g/mol
LogP5.31
Rot. Bonds9

About 3-[7-butyl-1-(3-hydroxypropyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]propan-1-ol

3-[7-butyl-1-(3-hydroxypropyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]propan-1-ol (PubChem CID 177137807) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is 3-[7-butyl-1-(3-hydroxypropyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]propan-1-ol.

Molecular Properties

Compound Name3-[7-butyl-1-(3-hydroxypropyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]propan-1-ol
PubChem CID177137807
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name3-[7-butyl-1-(3-hydroxypropyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]propan-1-ol
SMILESCCCCC1(C)CC2CC(C)(CCCO)CC(CCCO)(C2)C1
InChIInChI=1S/C21H40O2/c1-4-5-8-19(2)13-18-14-20(3,9-6-11-22)17-21(15-18,16-19)10-7-12-23/h18,22-23H,4-17H2,1-3H3
InChIKeyIDVFEUDEABHBKJ-UHFFFAOYSA-N
XLogP5.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[7-butyl-1-(3-hydroxypropyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]propan-1-ol with MolForge

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Related Compounds

3-[7-(3-hydroxypropyl)-3,7-dimethyl-1-[3-(6-propylnonanoyloxy)propyl]-3-bicyclo[3.3.1]nonanyl]propyl 6-propylnonanoate
CID 177137526
1,3-dibutyl-5-pentyladamantane;propan-2-one
CID 178033195
1-butyl-3-(3-butyl-1-adamantyl)adamantane
CID 90876469
3-butyl-5-methyladamantan-1-amine
CID 10013787
3-butyl-3-methylcyclobutan-1-ol
CID 123195778
3-butyladamantan-1-ol
CID 71257981
1-hexyladamantane
CID 585171
1-butyl-1,3,3-trimethylcyclobutane
CID 91249753
1-ethyl-3,5-dipropyladamantane
CID 609649
3,5-dipropyladamantan-1-ol
CID 71257511
3-[3-[3-(6-butyldodecanoyloxy)propyl]-7-(3-hydroxypropyl)-1-tricyclo[3.3.1.03,7]nonanyl]propyl 6-butyldodecanoate
CID 177137667
2-[2-(1-adamantyl)ethyl-butylamino]ethanol
CID 60689159

Frequently Asked Questions

What is the IUPAC name of 3-[7-butyl-1-(3-hydroxypropyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]propan-1-ol?
The IUPAC name of 3-[7-butyl-1-(3-hydroxypropyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]propan-1-ol (CID 177137807) is 3-[7-butyl-1-(3-hydroxypropyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]propan-1-ol.
What is the SMILES notation for 3-[7-butyl-1-(3-hydroxypropyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]propan-1-ol?
The canonical SMILES for 3-[7-butyl-1-(3-hydroxypropyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]propan-1-ol is CCCCC1(C)CC2CC(C)(CCCO)CC(CCCO)(C2)C1.
What is the InChIKey of 3-[7-butyl-1-(3-hydroxypropyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]propan-1-ol?
The InChIKey is IDVFEUDEABHBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2/c1-4-5-8-19(2)13-18-14-20(3,9-6-11-22)17-21(15-18,16-19)10-7-12-23/h18,22-23H,4-17H2,1-3H3.
What are the key properties of 3-[7-butyl-1-(3-hydroxypropyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]propan-1-ol?
3-[7-butyl-1-(3-hydroxypropyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]propan-1-ol has a molecular weight of 324.55 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-butyl-1-(3-hydroxypropyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]propan-1-ol is sourced from PubChem (CID 177137807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).