1-(2,7-dimethyloctoxy)-3-(1-methoxyethenyl)benzene

C19H30O2 — CID 54347923

IUPAC1-(2,7-dimethyloctoxy)-3-(1-methoxyethenyl)benzene
SMILESC=C(OC)c1cccc(OCC(C)CCCCC(C)C)c1
InChIInChI=1S/C19H30O2/c1-15(2)9-6-7-10-16(3)14-21-19-12-8-11-18(13-19)17(4)20-5/h8,11-13,15-16H,4,6-7,9-10,14H2,1-3,5H3
InChIKeyPITXJTFQVKWAFV-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.53
Rot. Bonds10

About 1-(2,7-dimethyloctoxy)-3-(1-methoxyethenyl)benzene

1-(2,7-dimethyloctoxy)-3-(1-methoxyethenyl)benzene (PubChem CID 54347923) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 1-(2,7-dimethyloctoxy)-3-(1-methoxyethenyl)benzene.

Molecular Properties

Compound Name1-(2,7-dimethyloctoxy)-3-(1-methoxyethenyl)benzene
PubChem CID54347923
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name1-(2,7-dimethyloctoxy)-3-(1-methoxyethenyl)benzene
SMILESC=C(OC)c1cccc(OCC(C)CCCCC(C)C)c1
InChIInChI=1S/C19H30O2/c1-15(2)9-6-7-10-16(3)14-21-19-12-8-11-18(13-19)17(4)20-5/h8,11-13,15-16H,4,6-7,9-10,14H2,1-3,5H3
InChIKeyPITXJTFQVKWAFV-UHFFFAOYSA-N
XLogP5.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3,7-dimethyloctoxy)-3-(1-phenylethenyl)benzene
CID 54179192
1-[1,2-dibromo-2-[3-(3,7-dimethyloctoxy)phenyl]ethenyl]-3-(3,7-dimethyloctoxy)benzene
CID 87315909
3-(2,6,10-trimethylundecoxy)quinoxalino[2,3-b]quinoxaline
CID 102435606
[(2S)-2-hydroxy-3-(3-methoxycarbonylphenoxy)propyl]-[(2S)-5-methylhexan-2-yl]azanium
CID 9439648
1-methoxy-3-(3,7,11,15-tetramethylhexadecoxy)benzene
CID 141321330
3-(2-methylpropoxy)benzoyl chloride
CID 4772728
1-[3-(3-bromo-2-methylpropoxy)phenyl]ethanone
CID 64996193
1-(3-methoxyphenoxy)-5-methylhexan-2-ol
CID 157099262
methyl 3-(3-carbamoylphenoxy)-2-methylpropanoate
CID 43537890
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-(2-methylpropoxy)benzoate
CID 46806226
N-(3-hydroxy-2-methylpropyl)-3-(2-methylpropoxy)benzamide
CID 65037333
N-(2-amino-2-oxoethoxy)-3-(2-methylpropoxy)benzamide
CID 112551104

Frequently Asked Questions

What is the IUPAC name of 1-(2,7-dimethyloctoxy)-3-(1-methoxyethenyl)benzene?
The IUPAC name of 1-(2,7-dimethyloctoxy)-3-(1-methoxyethenyl)benzene (CID 54347923) is 1-(2,7-dimethyloctoxy)-3-(1-methoxyethenyl)benzene.
What is the SMILES notation for 1-(2,7-dimethyloctoxy)-3-(1-methoxyethenyl)benzene?
The canonical SMILES for 1-(2,7-dimethyloctoxy)-3-(1-methoxyethenyl)benzene is C=C(OC)c1cccc(OCC(C)CCCCC(C)C)c1.
What is the InChIKey of 1-(2,7-dimethyloctoxy)-3-(1-methoxyethenyl)benzene?
The InChIKey is PITXJTFQVKWAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-15(2)9-6-7-10-16(3)14-21-19-12-8-11-18(13-19)17(4)20-5/h8,11-13,15-16H,4,6-7,9-10,14H2,1-3,5H3.
What are the key properties of 1-(2,7-dimethyloctoxy)-3-(1-methoxyethenyl)benzene?
1-(2,7-dimethyloctoxy)-3-(1-methoxyethenyl)benzene has a molecular weight of 290.45 g/mol, XLogP of 5.53, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,7-dimethyloctoxy)-3-(1-methoxyethenyl)benzene is sourced from PubChem (CID 54347923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).