1-[3,5-bis(3-hydroxypentyl)phenyl]pentan-3-ol

C21H36O3 — CID 22239510

IUPAC1-[3,5-bis(3-hydroxypentyl)phenyl]pentan-3-ol
SMILESCCC(O)CCc1cc(CCC(O)CC)cc(CCC(O)CC)c1
InChIInChI=1S/C21H36O3/c1-4-19(22)10-7-16-13-17(8-11-20(23)5-2)15-18(14-16)9-12-21(24)6-3/h13-15,19-24H,4-12H2,1-3H3
InChIKeyLIPOYDWTGGSYCV-UHFFFAOYSA-N
MW336.52 g/mol
LogP3.80
Rot. Bonds12

About 1-[3,5-bis(3-hydroxypentyl)phenyl]pentan-3-ol

1-[3,5-bis(3-hydroxypentyl)phenyl]pentan-3-ol (PubChem CID 22239510) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is 1-[3,5-bis(3-hydroxypentyl)phenyl]pentan-3-ol.

Molecular Properties

Compound Name1-[3,5-bis(3-hydroxypentyl)phenyl]pentan-3-ol
PubChem CID22239510
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name1-[3,5-bis(3-hydroxypentyl)phenyl]pentan-3-ol
SMILESCCC(O)CCc1cc(CCC(O)CC)cc(CCC(O)CC)c1
InChIInChI=1S/C21H36O3/c1-4-19(22)10-7-16-13-17(8-11-20(23)5-2)15-18(14-16)9-12-21(24)6-3/h13-15,19-24H,4-12H2,1-3H3
InChIKeyLIPOYDWTGGSYCV-UHFFFAOYSA-N
XLogP3.80
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Benzenepropanol
CID 31234
1-Phenyl-3-methyl-3-pentanol
CID 61516
2-Methyl-4-phenyl-2-butanol
CID 7632
alpha-(2-Methylpropyl)benzeneethanol
CID 62661
4-Phenyl-2-butanol
CID 61302
5-Phenyl-1-pentanol
CID 61523
Phenylisohexanol
CID 108312
1-Phenyl-2-pentanol
CID 61202
1-Phenyl-2-propanol
CID 94185
Dimethyl phenylbutanol
CID 99870
2-Methyl-4-phenyl-1-pentanol
CID 3021997
2-Benzylheptan-1-ol
CID 64916

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(3-hydroxypentyl)phenyl]pentan-3-ol?
The IUPAC name of 1-[3,5-bis(3-hydroxypentyl)phenyl]pentan-3-ol (CID 22239510) is 1-[3,5-bis(3-hydroxypentyl)phenyl]pentan-3-ol.
What is the SMILES notation for 1-[3,5-bis(3-hydroxypentyl)phenyl]pentan-3-ol?
The canonical SMILES for 1-[3,5-bis(3-hydroxypentyl)phenyl]pentan-3-ol is CCC(O)CCc1cc(CCC(O)CC)cc(CCC(O)CC)c1.
What is the InChIKey of 1-[3,5-bis(3-hydroxypentyl)phenyl]pentan-3-ol?
The InChIKey is LIPOYDWTGGSYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O3/c1-4-19(22)10-7-16-13-17(8-11-20(23)5-2)15-18(14-16)9-12-21(24)6-3/h13-15,19-24H,4-12H2,1-3H3.
What are the key properties of 1-[3,5-bis(3-hydroxypentyl)phenyl]pentan-3-ol?
1-[3,5-bis(3-hydroxypentyl)phenyl]pentan-3-ol has a molecular weight of 336.52 g/mol, XLogP of 3.80, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(3-hydroxypentyl)phenyl]pentan-3-ol is sourced from PubChem (CID 22239510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).