1-hexadecoxy-3-methylbenzene

C23H40O — CID 154641790

IUPAC1-hexadecoxy-3-methylbenzene
SMILESCCCCCCCCCCCCCCCCOc1cccc(C)c1
InChIInChI=1S/C23H40O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-23-19-17-18-22(2)21-23/h17-19,21H,3-16,20H2,1-2H3
InChIKeyGAVJKFBTXASXAL-UHFFFAOYSA-N
MW332.57 g/mol
LogP7.86
Rot. Bonds16

About 1-hexadecoxy-3-methylbenzene

1-hexadecoxy-3-methylbenzene (PubChem CID 154641790) has the molecular formula C23H40O and a molecular weight of 332.57 g/mol. Its IUPAC name is 1-hexadecoxy-3-methylbenzene.

Molecular Properties

Compound Name1-hexadecoxy-3-methylbenzene
PubChem CID154641790
Molecular FormulaC23H40O
Molecular Weight332.57 g/mol
Exact Mass332.31
IUPAC Name1-hexadecoxy-3-methylbenzene
SMILESCCCCCCCCCCCCCCCCOc1cccc(C)c1
InChIInChI=1S/C23H40O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-23-19-17-18-22(2)21-23/h17-19,21H,3-16,20H2,1-2H3
InChIKeyGAVJKFBTXASXAL-UHFFFAOYSA-N
XLogP7.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.57
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-pentadecoxybenzene
CID 154641822
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
1,3-dihexadecoxybenzene
CID 12686834
2-(3-methylphenoxy)ethyl-tri(nonyl)azanium
CID 21333683
N-butyl-6-(3-methylphenoxy)hexan-1-amine
CID 2249508
1-methyl-3-[(Z)-undec-4-enoxy]benzene
CID 143691460
N-[3-(3-methylphenoxy)propyl]hexan-1-amine
CID 82097595
2-(3-methylphenoxy)ethyl-trioctylazanium
CID 21333684
N-[2-(3-methylphenoxy)ethyl]heptan-1-amine
CID 54797484
5-(3-methylphenoxy)pentoxyphosphane
CID 175344008
1-ethoxy-3-[3-(3-methylphenoxy)propoxy]benzene
CID 2284499

Frequently Asked Questions

What is the IUPAC name of 1-hexadecoxy-3-methylbenzene?
The IUPAC name of 1-hexadecoxy-3-methylbenzene (CID 154641790) is 1-hexadecoxy-3-methylbenzene.
What is the SMILES notation for 1-hexadecoxy-3-methylbenzene?
The canonical SMILES for 1-hexadecoxy-3-methylbenzene is CCCCCCCCCCCCCCCCOc1cccc(C)c1.
What is the InChIKey of 1-hexadecoxy-3-methylbenzene?
The InChIKey is GAVJKFBTXASXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-23-19-17-18-22(2)21-23/h17-19,21H,3-16,20H2,1-2H3.
What are the key properties of 1-hexadecoxy-3-methylbenzene?
1-hexadecoxy-3-methylbenzene has a molecular weight of 332.57 g/mol, XLogP of 7.86, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecoxy-3-methylbenzene is sourced from PubChem (CID 154641790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).