1-henicos-1-enoxy-2-methylbenzene

C28H48O — CID 156783878

IUPAC1-henicos-1-enoxy-2-methylbenzene
SMILESCCCCCCCCCCCCCCCCCCCC=COc1ccccc1C
InChIInChI=1S/C28H48O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-29-28-25-22-21-24-27(28)2/h21-26H,3-20H2,1-2H3
InChIKeyPBWZLCZOMZQELE-UHFFFAOYSA-N
MW400.69 g/mol
LogP9.93
Rot. Bonds20

About 1-henicos-1-enoxy-2-methylbenzene

1-henicos-1-enoxy-2-methylbenzene (PubChem CID 156783878) has the molecular formula C28H48O and a molecular weight of 400.69 g/mol. Its IUPAC name is 1-henicos-1-enoxy-2-methylbenzene.

Molecular Properties

Compound Name1-henicos-1-enoxy-2-methylbenzene
PubChem CID156783878
Molecular FormulaC28H48O
Molecular Weight400.69 g/mol
Exact Mass400.37
IUPAC Name1-henicos-1-enoxy-2-methylbenzene
SMILESCCCCCCCCCCCCCCCCCCCC=COc1ccccc1C
InChIInChI=1S/C28H48O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-29-28-25-22-21-24-27(28)2/h21-26H,3-20H2,1-2H3
InChIKeyPBWZLCZOMZQELE-UHFFFAOYSA-N
XLogP9.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.69
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-heptadec-1-enoxy-2-methylbenzene
CID 156783905
2-non-1-enoxybenzenesulfonamide
CID 175911128
1-methyl-2-pentadecoxybenzene
CID 154641785
1-methyl-2-[(E)-oct-1-enyl]benzene
CID 11989536
1-[(E)-hept-1-enyl]-2-methylbenzene
CID 12013068
ethane;1-methyl-2-pentoxybenzene
CID 143283195
tetrakis(hexane);tris(1,2-xylene)
CID 173431292
2-[(E)-hept-1-enyl]-1,3-dimethylbenzene
CID 102152874
1,3-dimethyl-2-oct-1-enylsulfanylbenzene
CID 71416611
icos-1-enylperoxymethylbenzene
CID 173446690
3-hydroxy-5-undec-1-enoxynaphthalene-2-carboxylic acid
CID 54431654
1-triacont-1-enoxytriacont-1-ene
CID 173373575

Frequently Asked Questions

What is the IUPAC name of 1-henicos-1-enoxy-2-methylbenzene?
The IUPAC name of 1-henicos-1-enoxy-2-methylbenzene (CID 156783878) is 1-henicos-1-enoxy-2-methylbenzene.
What is the SMILES notation for 1-henicos-1-enoxy-2-methylbenzene?
The canonical SMILES for 1-henicos-1-enoxy-2-methylbenzene is CCCCCCCCCCCCCCCCCCCC=COc1ccccc1C.
What is the InChIKey of 1-henicos-1-enoxy-2-methylbenzene?
The InChIKey is PBWZLCZOMZQELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-29-28-25-22-21-24-27(28)2/h21-26H,3-20H2,1-2H3.
What are the key properties of 1-henicos-1-enoxy-2-methylbenzene?
1-henicos-1-enoxy-2-methylbenzene has a molecular weight of 400.69 g/mol, XLogP of 9.93, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-henicos-1-enoxy-2-methylbenzene is sourced from PubChem (CID 156783878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).