3-cyclopropyl-8-phenylmethoxyhexadecan-2-ol

C26H44O2 — CID 68639138

IUPAC3-cyclopropyl-8-phenylmethoxyhexadecan-2-ol
SMILESCCCCCCCCC(CCCCC(C(C)O)C1CC1)OCc1ccccc1
InChIInChI=1S/C26H44O2/c1-3-4-5-6-7-11-16-25(28-21-23-14-9-8-10-15-23)17-12-13-18-26(22(2)27)24-19-20-24/h8-10,14-15,22,24-27H,3-7,11-13,16-21H2,1-2H3
InChIKeyJFGBPTZRPSAUTP-UHFFFAOYSA-N
MW388.64 g/mol
LogP7.29
Rot. Bonds17

About 3-cyclopropyl-8-phenylmethoxyhexadecan-2-ol

3-cyclopropyl-8-phenylmethoxyhexadecan-2-ol (PubChem CID 68639138) has the molecular formula C26H44O2 and a molecular weight of 388.64 g/mol. Its IUPAC name is 3-cyclopropyl-8-phenylmethoxyhexadecan-2-ol.

Molecular Properties

Compound Name3-cyclopropyl-8-phenylmethoxyhexadecan-2-ol
PubChem CID68639138
Molecular FormulaC26H44O2
Molecular Weight388.64 g/mol
Exact Mass388.33
IUPAC Name3-cyclopropyl-8-phenylmethoxyhexadecan-2-ol
SMILESCCCCCCCCC(CCCCC(C(C)O)C1CC1)OCc1ccccc1
InChIInChI=1S/C26H44O2/c1-3-4-5-6-7-11-16-25(28-21-23-14-9-8-10-15-23)17-12-13-18-26(22(2)27)24-19-20-24/h8-10,14-15,22,24-27H,3-7,11-13,16-21H2,1-2H3
InChIKeyJFGBPTZRPSAUTP-UHFFFAOYSA-N
XLogP7.29
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-cyclopropyl-8-phenylmethoxyhexadecan-2-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-phenylmethoxynonadecan-1-ol
CID 15735676
(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
2-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300349
2-hydroxy-13-phenylmethoxyoctadecanoic acid
CID 101300383
9-hydroxy-4-phenylmethoxyoctadecanoic acid
CID 101300091
2-hydroxy-15-phenylmethoxyoctadecanoic acid
CID 101300451
1-phenylmethoxydecan-1-ol
CID 152749890
5-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300355
3-(2-phenylmethoxyoctadecoxy)propan-1-ol
CID 70438045
10-hydroxy-6-phenylmethoxyoctadecanoic acid
CID 101300161
(E)-8-phenylmethoxyhexadec-2-en-1-ol
CID 68638312
3-(2-phenylmethoxyhexadecoxy)propane-1,2-diol
CID 23238760

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-8-phenylmethoxyhexadecan-2-ol?
The IUPAC name of 3-cyclopropyl-8-phenylmethoxyhexadecan-2-ol (CID 68639138) is 3-cyclopropyl-8-phenylmethoxyhexadecan-2-ol.
What is the SMILES notation for 3-cyclopropyl-8-phenylmethoxyhexadecan-2-ol?
The canonical SMILES for 3-cyclopropyl-8-phenylmethoxyhexadecan-2-ol is CCCCCCCCC(CCCCC(C(C)O)C1CC1)OCc1ccccc1.
What is the InChIKey of 3-cyclopropyl-8-phenylmethoxyhexadecan-2-ol?
The InChIKey is JFGBPTZRPSAUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O2/c1-3-4-5-6-7-11-16-25(28-21-23-14-9-8-10-15-23)17-12-13-18-26(22(2)27)24-19-20-24/h8-10,14-15,22,24-27H,3-7,11-13,16-21H2,1-2H3.
What are the key properties of 3-cyclopropyl-8-phenylmethoxyhexadecan-2-ol?
3-cyclopropyl-8-phenylmethoxyhexadecan-2-ol has a molecular weight of 388.64 g/mol, XLogP of 7.29, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-8-phenylmethoxyhexadecan-2-ol is sourced from PubChem (CID 68639138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).