3-(3,4-diheptylphenoxy)propan-1-ol

C23H40O2 — CID 21351892

IUPAC3-(3,4-diheptylphenoxy)propan-1-ol
SMILESCCCCCCCc1ccc(OCCCO)cc1CCCCCCC
InChIInChI=1S/C23H40O2/c1-3-5-7-9-11-14-21-16-17-23(25-19-13-18-24)20-22(21)15-12-10-8-6-4-2/h16-17,20,24H,3-15,18-19H2,1-2H3
InChIKeyAIEXWVLYFQTTAM-UHFFFAOYSA-N
MW348.57 g/mol
LogP6.47
Rot. Bonds16

About 3-(3,4-diheptylphenoxy)propan-1-ol

3-(3,4-diheptylphenoxy)propan-1-ol (PubChem CID 21351892) has the molecular formula C23H40O2 and a molecular weight of 348.57 g/mol. Its IUPAC name is 3-(3,4-diheptylphenoxy)propan-1-ol.

Molecular Properties

Compound Name3-(3,4-diheptylphenoxy)propan-1-ol
PubChem CID21351892
Molecular FormulaC23H40O2
Molecular Weight348.57 g/mol
Exact Mass348.30
IUPAC Name3-(3,4-diheptylphenoxy)propan-1-ol
SMILESCCCCCCCc1ccc(OCCCO)cc1CCCCCCC
InChIInChI=1S/C23H40O2/c1-3-5-7-9-11-14-21-16-17-23(25-19-13-18-24)20-22(21)15-12-10-8-6-4-2/h16-17,20,24H,3-15,18-19H2,1-2H3
InChIKeyAIEXWVLYFQTTAM-UHFFFAOYSA-N
XLogP6.47
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(3,4-diheptylphenoxy)propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-butoxy-2-octadecylphenol
CID 21499280
2-butyl-4-dodecoxyphenol
CID 70607238
4-(3,4-dipentylphenoxy)butane-1-sulfonic acid
CID 101315255
3-[4-[4-[4-(3-hydroxypropoxy)-3-pentylphenyl]phenyl]phenoxy]propan-1-ol
CID 174566035
4-(3,4-dihexylphenyl)butan-1-ol
CID 169030175
5-ethoxy-2-hexylphenol
CID 3021981
ethane-1,2-diol;ethene;4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenol
CID 70254989
3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol
CID 4556199
4-hexoxybenzene-1,2-diol
CID 23459322
(2,4-dipentoxyphenyl)methanol
CID 54794877
[2-(aminomethyl)-4-octoxyphenyl]methanethiol
CID 139514618
4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(pentadecyl)benzene
CID 101318793

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-diheptylphenoxy)propan-1-ol?
The IUPAC name of 3-(3,4-diheptylphenoxy)propan-1-ol (CID 21351892) is 3-(3,4-diheptylphenoxy)propan-1-ol.
What is the SMILES notation for 3-(3,4-diheptylphenoxy)propan-1-ol?
The canonical SMILES for 3-(3,4-diheptylphenoxy)propan-1-ol is CCCCCCCc1ccc(OCCCO)cc1CCCCCCC.
What is the InChIKey of 3-(3,4-diheptylphenoxy)propan-1-ol?
The InChIKey is AIEXWVLYFQTTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O2/c1-3-5-7-9-11-14-21-16-17-23(25-19-13-18-24)20-22(21)15-12-10-8-6-4-2/h16-17,20,24H,3-15,18-19H2,1-2H3.
What are the key properties of 3-(3,4-diheptylphenoxy)propan-1-ol?
3-(3,4-diheptylphenoxy)propan-1-ol has a molecular weight of 348.57 g/mol, XLogP of 6.47, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-diheptylphenoxy)propan-1-ol is sourced from PubChem (CID 21351892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).