1,2,3-trimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]benzene

C28H48 — CID 143728403

IUPAC1,2,3-trimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]benzene
SMILESCCCC/C=C(\C)CCCC(C)CCCC(C)CCc1ccc(C)c(C)c1C
InChIInChI=1S/C28H48/c1-8-9-10-13-22(2)14-11-15-23(3)16-12-17-24(4)18-20-28-21-19-25(5)26(6)27(28)7/h13,19,21,23-24H,8-12,14-18,20H2,1-7H3/b22-13+
InChIKeyQRZMSKIRVYOOBX-LPYMAVHISA-N
MW384.69 g/mol
LogP9.29
Rot. Bonds14

About 1,2,3-trimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]benzene

1,2,3-trimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]benzene (PubChem CID 143728403) has the molecular formula C28H48 and a molecular weight of 384.69 g/mol. Its IUPAC name is 1,2,3-trimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]benzene.

Molecular Properties

Compound Name1,2,3-trimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]benzene
PubChem CID143728403
Molecular FormulaC28H48
Molecular Weight384.69 g/mol
Exact Mass384.38
IUPAC Name1,2,3-trimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]benzene
SMILESCCCC/C=C(\C)CCCC(C)CCCC(C)CCc1ccc(C)c(C)c1C
InChIInChI=1S/C28H48/c1-8-9-10-13-22(2)14-11-15-23(3)16-12-17-24(4)18-20-28-21-19-25(5)26(6)27(28)7/h13,19,21,23-24H,8-12,14-18,20H2,1-7H3/b22-13+
InChIKeyQRZMSKIRVYOOBX-LPYMAVHISA-N
XLogP9.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.69
LogP ≤ 59.29
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

[2,3-dimethyl-6-[(E)-3,7,11-trimethylhexadec-11-enyl]phenyl]phosphane
CID 129151737
(E)-10-hydroxy-2,6,10,14-tetramethyl-16-(2,3,4-trimethylphenyl)hexadec-5-enoate
CID 143728384
7,11-dimethyltridec-6-ene
CID 91025564
2-ethoxy-1,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene
CID 59271493
(E)-6,10-dimethylpentadec-5-en-2-ol
CID 129151744
(Z)-3,8-dimethyl-1-phenyltridec-8-en-1-one
CID 173379331
1-(3,7-dimethyloctyl)-3,4-dimethyl-2-octoxybenzene;methane
CID 159061731
1-[5-butyl-2-methyl-4-(2-methylbutyl)deca-3,5-dien-3-yl]-2,3,4-trimethylbenzene
CID 123795162
3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,2-diol
CID 19863840
(Z)-6-(2,3,4-trimethylphenyl)hex-2-ene-2-sulfonyl fluoride
CID 173488141
but-1-ene;ethane;3-ethyl-2,5-dimethylhept-1-ene;3-ethyl-1,2-dimethyl-4-propylbenzene;(E)-3-methyloct-3-ene
CID 155697632
(E)-6-methylpentadec-5-ene;(E)-6-methylpentadec-6-ene
CID 54602757

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]benzene?
The IUPAC name of 1,2,3-trimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]benzene (CID 143728403) is 1,2,3-trimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]benzene.
What is the SMILES notation for 1,2,3-trimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]benzene?
The canonical SMILES for 1,2,3-trimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]benzene is CCCC/C=C(\C)CCCC(C)CCCC(C)CCc1ccc(C)c(C)c1C.
What is the InChIKey of 1,2,3-trimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]benzene?
The InChIKey is QRZMSKIRVYOOBX-LPYMAVHISA-N. The full InChI is InChI=1S/C28H48/c1-8-9-10-13-22(2)14-11-15-23(3)16-12-17-24(4)18-20-28-21-19-25(5)26(6)27(28)7/h13,19,21,23-24H,8-12,14-18,20H2,1-7H3/b22-13+.
What are the key properties of 1,2,3-trimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]benzene?
1,2,3-trimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]benzene has a molecular weight of 384.69 g/mol, XLogP of 9.29, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]benzene is sourced from PubChem (CID 143728403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).