hexadeca-2,4,6,8,10,12,14-heptayne;1-methoxy-3-(4-methylphenyl)benzene

C30H20O — CID 158800989

IUPAChexadeca-2,4,6,8,10,12,14-heptayne;1-methoxy-3-(4-methylphenyl)benzene
SMILESCC#CC#CC#CC#CC#CC#CC#CC.COc1cccc(-c2ccc(C)cc2)c1
InChIInChI=1S/C16H6.C14H14O/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-11-6-8-12(9-7-11)13-4-3-5-14(10-13)15-2/h1-2H3;3-10H,1-2H3
InChIKeyITMDRYNHJQSJMQ-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.72
Rot. Bonds2

About hexadeca-2,4,6,8,10,12,14-heptayne;1-methoxy-3-(4-methylphenyl)benzene

hexadeca-2,4,6,8,10,12,14-heptayne;1-methoxy-3-(4-methylphenyl)benzene (PubChem CID 158800989) has the molecular formula C30H20O and a molecular weight of 396.49 g/mol. Its IUPAC name is hexadeca-2,4,6,8,10,12,14-heptayne;1-methoxy-3-(4-methylphenyl)benzene.

Molecular Properties

Compound Namehexadeca-2,4,6,8,10,12,14-heptayne;1-methoxy-3-(4-methylphenyl)benzene
PubChem CID158800989
Molecular FormulaC30H20O
Molecular Weight396.49 g/mol
Exact Mass396.15
IUPAC Namehexadeca-2,4,6,8,10,12,14-heptayne;1-methoxy-3-(4-methylphenyl)benzene
SMILESCC#CC#CC#CC#CC#CC#CC#CC.COc1cccc(-c2ccc(C)cc2)c1
InChIInChI=1S/C16H6.C14H14O/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-11-6-8-12(9-7-11)13-4-3-5-14(10-13)15-2/h1-2H3;3-10H,1-2H3
InChIKeyITMDRYNHJQSJMQ-UHFFFAOYSA-N
XLogP4.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexadeca-2,4,6,8,10,12,14-heptayne;1-methoxy-3-(4-methylphenyl)benzene?
The IUPAC name of hexadeca-2,4,6,8,10,12,14-heptayne;1-methoxy-3-(4-methylphenyl)benzene (CID 158800989) is hexadeca-2,4,6,8,10,12,14-heptayne;1-methoxy-3-(4-methylphenyl)benzene.
What is the SMILES notation for hexadeca-2,4,6,8,10,12,14-heptayne;1-methoxy-3-(4-methylphenyl)benzene?
The canonical SMILES for hexadeca-2,4,6,8,10,12,14-heptayne;1-methoxy-3-(4-methylphenyl)benzene is CC#CC#CC#CC#CC#CC#CC#CC.COc1cccc(-c2ccc(C)cc2)c1.
What is the InChIKey of hexadeca-2,4,6,8,10,12,14-heptayne;1-methoxy-3-(4-methylphenyl)benzene?
The InChIKey is ITMDRYNHJQSJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6.C14H14O/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-11-6-8-12(9-7-11)13-4-3-5-14(10-13)15-2/h1-2H3;3-10H,1-2H3.
What are the key properties of hexadeca-2,4,6,8,10,12,14-heptayne;1-methoxy-3-(4-methylphenyl)benzene?
hexadeca-2,4,6,8,10,12,14-heptayne;1-methoxy-3-(4-methylphenyl)benzene has a molecular weight of 396.49 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadeca-2,4,6,8,10,12,14-heptayne;1-methoxy-3-(4-methylphenyl)benzene is sourced from PubChem (CID 158800989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).