1-methyl-3-[(8E,11E)-pentadeca-8,11,14-trienyl]benzene

C22H32 — CID 142383088

IUPAC1-methyl-3-[(8E,11E)-pentadeca-8,11,14-trienyl]benzene
SMILESC=CC/C=C/C/C=C/CCCCCCCc1cccc(C)c1
InChIInChI=1S/C22H32/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-19-16-17-21(2)20-22/h3,5-6,8-9,16-17,19-20H,1,4,7,10-15,18H2,2H3/b6-5+,9-8+
InChIKeyPCVVUDGEERUFTP-HHWLVVFRSA-N
MW296.50 g/mol
LogP6.96
Rot. Bonds12

About 1-methyl-3-[(8E,11E)-pentadeca-8,11,14-trienyl]benzene

1-methyl-3-[(8E,11E)-pentadeca-8,11,14-trienyl]benzene (PubChem CID 142383088) has the molecular formula C22H32 and a molecular weight of 296.50 g/mol. Its IUPAC name is 1-methyl-3-[(8E,11E)-pentadeca-8,11,14-trienyl]benzene.

Molecular Properties

Compound Name1-methyl-3-[(8E,11E)-pentadeca-8,11,14-trienyl]benzene
PubChem CID142383088
Molecular FormulaC22H32
Molecular Weight296.50 g/mol
Exact Mass296.25
IUPAC Name1-methyl-3-[(8E,11E)-pentadeca-8,11,14-trienyl]benzene
SMILESC=CC/C=C/C/C=C/CCCCCCCc1cccc(C)c1
InChIInChI=1S/C22H32/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-19-16-17-21(2)20-22/h3,5-6,8-9,16-17,19-20H,1,4,7,10-15,18H2,2H3/b6-5+,9-8+
InChIKeyPCVVUDGEERUFTP-HHWLVVFRSA-N
XLogP6.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[8-(3-methylphenyl)octyl]benzene
CID 22920080
15-(3-methylphenyl)pentadec-5-enoic acid
CID 54509091
4-[(8Z,11E)-pentadeca-8,11,14-trienyl]benzene-1,2-diol
CID 101225650
19-[3-(18-carboxyoctadeca-7,10-dienyl)phenyl]nonadeca-9,12-dienoic acid
CID 175906228
ethane;1-methyl-3-pentylbenzene
CID 143267779
1-(7-methoxyheptyl)-3-methylbenzene
CID 70248389
1-bromo-4-[9-(3-methylphenyl)nonyl]benzene
CID 123837284
[(8E,11E)-pentadeca-8,11-dienyl]benzene
CID 173434381
hept-6-enylbenzene
CID 15608161
N-ethenyl-7-(3-methylphenyl)heptan-3-amine
CID 142208661
ethane;4-(3-methylphenyl)butan-1-amine
CID 142116258
2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzoic acid;3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenol;5-pentadecylbenzene-1,3-diol
CID 167577274

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(8E,11E)-pentadeca-8,11,14-trienyl]benzene?
The IUPAC name of 1-methyl-3-[(8E,11E)-pentadeca-8,11,14-trienyl]benzene (CID 142383088) is 1-methyl-3-[(8E,11E)-pentadeca-8,11,14-trienyl]benzene.
What is the SMILES notation for 1-methyl-3-[(8E,11E)-pentadeca-8,11,14-trienyl]benzene?
The canonical SMILES for 1-methyl-3-[(8E,11E)-pentadeca-8,11,14-trienyl]benzene is C=CC/C=C/C/C=C/CCCCCCCc1cccc(C)c1.
What is the InChIKey of 1-methyl-3-[(8E,11E)-pentadeca-8,11,14-trienyl]benzene?
The InChIKey is PCVVUDGEERUFTP-HHWLVVFRSA-N. The full InChI is InChI=1S/C22H32/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-19-16-17-21(2)20-22/h3,5-6,8-9,16-17,19-20H,1,4,7,10-15,18H2,2H3/b6-5+,9-8+.
What are the key properties of 1-methyl-3-[(8E,11E)-pentadeca-8,11,14-trienyl]benzene?
1-methyl-3-[(8E,11E)-pentadeca-8,11,14-trienyl]benzene has a molecular weight of 296.50 g/mol, XLogP of 6.96, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(8E,11E)-pentadeca-8,11,14-trienyl]benzene is sourced from PubChem (CID 142383088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).