1-methyl-3-pentadecoxybenzene

C22H38O — CID 154641822

IUPAC1-methyl-3-pentadecoxybenzene
SMILESCCCCCCCCCCCCCCCOc1cccc(C)c1
InChIInChI=1S/C22H38O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23-22-18-16-17-21(2)20-22/h16-18,20H,3-15,19H2,1-2H3
InChIKeyHNFJXLWKFNBWBS-UHFFFAOYSA-N
MW318.54 g/mol
LogP7.47
Rot. Bonds15

About 1-methyl-3-pentadecoxybenzene

1-methyl-3-pentadecoxybenzene (PubChem CID 154641822) has the molecular formula C22H38O and a molecular weight of 318.54 g/mol. Its IUPAC name is 1-methyl-3-pentadecoxybenzene.

Molecular Properties

Compound Name1-methyl-3-pentadecoxybenzene
PubChem CID154641822
Molecular FormulaC22H38O
Molecular Weight318.54 g/mol
Exact Mass318.29
IUPAC Name1-methyl-3-pentadecoxybenzene
SMILESCCCCCCCCCCCCCCCOc1cccc(C)c1
InChIInChI=1S/C22H38O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23-22-18-16-17-21(2)20-22/h16-18,20H,3-15,19H2,1-2H3
InChIKeyHNFJXLWKFNBWBS-UHFFFAOYSA-N
XLogP7.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.54
LogP ≤ 57.47
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-hexadecoxy-3-methylbenzene
CID 154641790
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-methyl-3-pentadecoxybenzene?
The IUPAC name of 1-methyl-3-pentadecoxybenzene (CID 154641822) is 1-methyl-3-pentadecoxybenzene.
What is the SMILES notation for 1-methyl-3-pentadecoxybenzene?
The canonical SMILES for 1-methyl-3-pentadecoxybenzene is CCCCCCCCCCCCCCCOc1cccc(C)c1.
What is the InChIKey of 1-methyl-3-pentadecoxybenzene?
The InChIKey is HNFJXLWKFNBWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23-22-18-16-17-21(2)20-22/h16-18,20H,3-15,19H2,1-2H3.
What are the key properties of 1-methyl-3-pentadecoxybenzene?
1-methyl-3-pentadecoxybenzene has a molecular weight of 318.54 g/mol, XLogP of 7.47, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-pentadecoxybenzene is sourced from PubChem (CID 154641822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).