(1-hexoxy-2-methylbut-1-enyl)benzene

C17H26O — CID 57323578

IUPAC(1-hexoxy-2-methylbut-1-enyl)benzene
SMILESCCCCCCOC(=C(C)CC)c1ccccc1
InChIInChI=1S/C17H26O/c1-4-6-7-11-14-18-17(15(3)5-2)16-12-9-8-10-13-16/h8-10,12-13H,4-7,11,14H2,1-3H3
InChIKeyRLKVRRWALGITIA-UHFFFAOYSA-N
MW246.39 g/mol
LogP5.42
Rot. Bonds8

About (1-hexoxy-2-methylbut-1-enyl)benzene

(1-hexoxy-2-methylbut-1-enyl)benzene (PubChem CID 57323578) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is (1-hexoxy-2-methylbut-1-enyl)benzene.

Molecular Properties

Compound Name(1-hexoxy-2-methylbut-1-enyl)benzene
PubChem CID57323578
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name(1-hexoxy-2-methylbut-1-enyl)benzene
SMILESCCCCCCOC(=C(C)CC)c1ccccc1
InChIInChI=1S/C17H26O/c1-4-6-7-11-14-18-17(15(3)5-2)16-12-9-8-10-13-16/h8-10,12-13H,4-7,11,14H2,1-3H3
InChIKeyRLKVRRWALGITIA-UHFFFAOYSA-N
XLogP5.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.39
LogP ≤ 55.42
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

(2-methyl-1-pentoxyprop-1-enyl)benzene
CID 162689985
CID 172820816
CID 172820816
hexyl benzoate
CID 23235
butyl benzoate;hexyl benzoate
CID 22163024
CID 162308343
CID 162308343
potassium;hexadecyl benzoate;hydride
CID 174392583
methanol;pentyl benzoate
CID 175222419
hexyl 2-benzhydrylidenebutanoate
CID 174388125
4-[hexadecoxy(hydroxy)phosphoryl]oxybutyl benzoate
CID 101266594
2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate
CID 70008331
hexyl 4-oxo-4-phenylbutanoate
CID 12510433
(2-methyl-1-phenylhept-1-enyl)benzene
CID 173231724

Frequently Asked Questions

What is the IUPAC name of (1-hexoxy-2-methylbut-1-enyl)benzene?
The IUPAC name of (1-hexoxy-2-methylbut-1-enyl)benzene (CID 57323578) is (1-hexoxy-2-methylbut-1-enyl)benzene.
What is the SMILES notation for (1-hexoxy-2-methylbut-1-enyl)benzene?
The canonical SMILES for (1-hexoxy-2-methylbut-1-enyl)benzene is CCCCCCOC(=C(C)CC)c1ccccc1.
What is the InChIKey of (1-hexoxy-2-methylbut-1-enyl)benzene?
The InChIKey is RLKVRRWALGITIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O/c1-4-6-7-11-14-18-17(15(3)5-2)16-12-9-8-10-13-16/h8-10,12-13H,4-7,11,14H2,1-3H3.
What are the key properties of (1-hexoxy-2-methylbut-1-enyl)benzene?
(1-hexoxy-2-methylbut-1-enyl)benzene has a molecular weight of 246.39 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hexoxy-2-methylbut-1-enyl)benzene is sourced from PubChem (CID 57323578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).