4-hexyl-3-nonyl-2-phenoxyphenol

C27H40O2 — CID 66865889

IUPAC4-hexyl-3-nonyl-2-phenoxyphenol
SMILESCCCCCCCCCc1c(CCCCCC)ccc(O)c1Oc1ccccc1
InChIInChI=1S/C27H40O2/c1-3-5-7-9-10-11-16-20-25-23(17-13-8-6-4-2)21-22-26(28)27(25)29-24-18-14-12-15-19-24/h12,14-15,18-19,21-22,28H,3-11,13,16-17,20H2,1-2H3
InChIKeyZEOGXCVNPOTRPN-UHFFFAOYSA-N
MW396.62 g/mol
LogP8.60
Rot. Bonds15

About 4-hexyl-3-nonyl-2-phenoxyphenol

4-hexyl-3-nonyl-2-phenoxyphenol (PubChem CID 66865889) has the molecular formula C27H40O2 and a molecular weight of 396.62 g/mol. Its IUPAC name is 4-hexyl-3-nonyl-2-phenoxyphenol.

Molecular Properties

Compound Name4-hexyl-3-nonyl-2-phenoxyphenol
PubChem CID66865889
Molecular FormulaC27H40O2
Molecular Weight396.62 g/mol
Exact Mass396.30
IUPAC Name4-hexyl-3-nonyl-2-phenoxyphenol
SMILESCCCCCCCCCc1c(CCCCCC)ccc(O)c1Oc1ccccc1
InChIInChI=1S/C27H40O2/c1-3-5-7-9-10-11-16-20-25-23(17-13-8-6-4-2)21-22-26(28)27(25)29-24-18-14-12-15-19-24/h12,14-15,18-19,21-22,28H,3-11,13,16-17,20H2,1-2H3
InChIKeyZEOGXCVNPOTRPN-UHFFFAOYSA-N
XLogP8.60
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-di(nonyl)-2-phenoxyphenol
CID 66867862
4-butyl-3-nonyl-2-phenoxyphenol
CID 66867200
4-butyl-3-pentyl-2-phenoxyphenol
CID 66865510
2-phenoxy-1,3-di(tetradecyl)benzene
CID 101292182
4-heptyl-3-nonyl-2-phenylphenol
CID 66865847
3-decyl-4-pentyl-2-phenylphenol
CID 66867188
3,4-diheptyl-2-hexylphenol
CID 66866250
sodium;1,2-didodecyl-3-phenoxybenzene;hydride
CID 173221313
4-butyl-2-decyl-3-octylphenol
CID 66866306
2,3-dibutyl-4-nonylphenol
CID 23325139
4-heptyl-3-hydroxy-2-phenoxybenzenesulfonic acid
CID 101291696
4-decyl-3-hydroxy-2-phenoxybenzenesulfonic acid
CID 101294940

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-3-nonyl-2-phenoxyphenol?
The IUPAC name of 4-hexyl-3-nonyl-2-phenoxyphenol (CID 66865889) is 4-hexyl-3-nonyl-2-phenoxyphenol.
What is the SMILES notation for 4-hexyl-3-nonyl-2-phenoxyphenol?
The canonical SMILES for 4-hexyl-3-nonyl-2-phenoxyphenol is CCCCCCCCCc1c(CCCCCC)ccc(O)c1Oc1ccccc1.
What is the InChIKey of 4-hexyl-3-nonyl-2-phenoxyphenol?
The InChIKey is ZEOGXCVNPOTRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O2/c1-3-5-7-9-10-11-16-20-25-23(17-13-8-6-4-2)21-22-26(28)27(25)29-24-18-14-12-15-19-24/h12,14-15,18-19,21-22,28H,3-11,13,16-17,20H2,1-2H3.
What are the key properties of 4-hexyl-3-nonyl-2-phenoxyphenol?
4-hexyl-3-nonyl-2-phenoxyphenol has a molecular weight of 396.62 g/mol, XLogP of 8.60, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-3-nonyl-2-phenoxyphenol is sourced from PubChem (CID 66865889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).