3,4-diheptyl-2-hexylphenol

C26H46O — CID 66866250

IUPAC3,4-diheptyl-2-hexylphenol
SMILESCCCCCCCc1ccc(O)c(CCCCCC)c1CCCCCCC
InChIInChI=1S/C26H46O/c1-4-7-10-13-15-18-23-21-22-26(27)25(20-16-12-9-6-3)24(23)19-17-14-11-8-5-2/h21-22,27H,4-20H2,1-3H3
InChIKeyRLDBVOVJVVYHFE-UHFFFAOYSA-N
MW374.65 g/mol
LogP8.54
Rot. Bonds17

About 3,4-diheptyl-2-hexylphenol

3,4-diheptyl-2-hexylphenol (PubChem CID 66866250) has the molecular formula C26H46O and a molecular weight of 374.65 g/mol. Its IUPAC name is 3,4-diheptyl-2-hexylphenol.

Molecular Properties

Compound Name3,4-diheptyl-2-hexylphenol
PubChem CID66866250
Molecular FormulaC26H46O
Molecular Weight374.65 g/mol
Exact Mass374.35
IUPAC Name3,4-diheptyl-2-hexylphenol
SMILESCCCCCCCc1ccc(O)c(CCCCCC)c1CCCCCCC
InChIInChI=1S/C26H46O/c1-4-7-10-13-15-18-23-21-22-26(27)25(20-16-12-9-6-3)24(23)19-17-14-11-8-5-2/h21-22,27H,4-20H2,1-3H3
InChIKeyRLDBVOVJVVYHFE-UHFFFAOYSA-N
XLogP8.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.65
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,4-diheptyl-2-hexylphenol 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-butyl-2-decyl-3-octylphenol
CID 66866306
2,3-dibutyl-4-nonylphenol
CID 23325139
molybdenum;2,3,4-tri(nonyl)phenol;dihydrochloride
CID 175333196
2-[[6-hydroxy-2,3-di(nonyl)phenyl]methyl]-3,4-di(nonyl)phenol
CID 70404380
4-ethyl-3-hexyl-2-octylphenol
CID 66866506
4-ethyl-2-heptyl-3-pentylphenol
CID 66865655
2-pentyl-3,4-dipropylphenol
CID 66866454
2,3-dihexylbenzene-1,4-diol
CID 69329716
3,4-bis(2-aminoethyl)-2-nonylphenol
CID 160520570
2-dodecyl-4-ethyl-3-propylphenol
CID 66867159
3-butyl-4-ethyl-2-pentylphenol
CID 66866292
2,3-di(nonadecyl)phenol
CID 151687635

Frequently Asked Questions

What is the IUPAC name of 3,4-diheptyl-2-hexylphenol?
The IUPAC name of 3,4-diheptyl-2-hexylphenol (CID 66866250) is 3,4-diheptyl-2-hexylphenol.
What is the SMILES notation for 3,4-diheptyl-2-hexylphenol?
The canonical SMILES for 3,4-diheptyl-2-hexylphenol is CCCCCCCc1ccc(O)c(CCCCCC)c1CCCCCCC.
What is the InChIKey of 3,4-diheptyl-2-hexylphenol?
The InChIKey is RLDBVOVJVVYHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O/c1-4-7-10-13-15-18-23-21-22-26(27)25(20-16-12-9-6-3)24(23)19-17-14-11-8-5-2/h21-22,27H,4-20H2,1-3H3.
What are the key properties of 3,4-diheptyl-2-hexylphenol?
3,4-diheptyl-2-hexylphenol has a molecular weight of 374.65 g/mol, XLogP of 8.54, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diheptyl-2-hexylphenol is sourced from PubChem (CID 66866250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).