1-(3,4-dipentoxyphenyl)pentan-1-ol

C21H36O3 — CID 54470953

IUPAC1-(3,4-dipentoxyphenyl)pentan-1-ol
SMILESCCCCCOc1ccc(C(O)CCCC)cc1OCCCCC
InChIInChI=1S/C21H36O3/c1-4-7-10-15-23-20-14-13-18(19(22)12-9-6-3)17-21(20)24-16-11-8-5-2/h13-14,17,19,22H,4-12,15-16H2,1-3H3
InChIKeyKYZVIDUPXBYWGL-UHFFFAOYSA-N
MW336.52 g/mol
LogP6.05
Rot. Bonds14

About 1-(3,4-dipentoxyphenyl)pentan-1-ol

1-(3,4-dipentoxyphenyl)pentan-1-ol (PubChem CID 54470953) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is 1-(3,4-dipentoxyphenyl)pentan-1-ol.

Molecular Properties

Compound Name1-(3,4-dipentoxyphenyl)pentan-1-ol
PubChem CID54470953
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name1-(3,4-dipentoxyphenyl)pentan-1-ol
SMILESCCCCCOc1ccc(C(O)CCCC)cc1OCCCCC
InChIInChI=1S/C21H36O3/c1-4-7-10-15-23-20-14-13-18(19(22)12-9-6-3)17-21(20)24-16-11-8-5-2/h13-14,17,19,22H,4-12,15-16H2,1-3H3
InChIKeyKYZVIDUPXBYWGL-UHFFFAOYSA-N
XLogP6.05
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butoxy-3-ethoxyphenyl)butan-1-ol
CID 83952160
1-(3-butoxy-4-methoxyphenyl)butan-1-ol
CID 83951524
1-(4-methoxy-3-pentoxyphenyl)ethanol
CID 91655145
1-(3,4-diethoxyphenyl)-3-methoxypropan-1-ol
CID 62789961
1-(3-bromo-4-ethoxyphenyl)pentan-1-ol
CID 104661010
bis(4-butoxy-3-methoxyphenyl)methanol
CID 71114416
(1S)-1-(3,4-diethoxyphenyl)propan-1-ol
CID 82758130
4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene
CID 11409401
(1S)-1-(4-butoxy-3-methoxyphenyl)ethanol
CID 63364662
4-(1-hydroxyheptyl)-2-methoxyphenol
CID 14035097
1-(4-methoxy-3-methylphenyl)decan-1-ol
CID 65148116
5-(1-hydroxydodecyl)-2-methoxyphenol
CID 139789005

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dipentoxyphenyl)pentan-1-ol?
The IUPAC name of 1-(3,4-dipentoxyphenyl)pentan-1-ol (CID 54470953) is 1-(3,4-dipentoxyphenyl)pentan-1-ol.
What is the SMILES notation for 1-(3,4-dipentoxyphenyl)pentan-1-ol?
The canonical SMILES for 1-(3,4-dipentoxyphenyl)pentan-1-ol is CCCCCOc1ccc(C(O)CCCC)cc1OCCCCC.
What is the InChIKey of 1-(3,4-dipentoxyphenyl)pentan-1-ol?
The InChIKey is KYZVIDUPXBYWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O3/c1-4-7-10-15-23-20-14-13-18(19(22)12-9-6-3)17-21(20)24-16-11-8-5-2/h13-14,17,19,22H,4-12,15-16H2,1-3H3.
What are the key properties of 1-(3,4-dipentoxyphenyl)pentan-1-ol?
1-(3,4-dipentoxyphenyl)pentan-1-ol has a molecular weight of 336.52 g/mol, XLogP of 6.05, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dipentoxyphenyl)pentan-1-ol is sourced from PubChem (CID 54470953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).