1,2,3,4,5-pentamethyl-6-[(E)-3-methylnon-2-enyl]benzene

C21H34 — CID 143532776

IUPAC1,2,3,4,5-pentamethyl-6-[(E)-3-methylnon-2-enyl]benzene
SMILESCCCCCC/C(C)=C/Cc1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C21H34/c1-8-9-10-11-12-15(2)13-14-21-19(6)17(4)16(3)18(5)20(21)7/h13H,8-12,14H2,1-7H3/b15-13+
InChIKeyPMYZSUSHUCYHOM-FYWRMAATSA-N
MW286.50 g/mol
LogP6.69
Rot. Bonds7

About 1,2,3,4,5-pentamethyl-6-[(E)-3-methylnon-2-enyl]benzene

1,2,3,4,5-pentamethyl-6-[(E)-3-methylnon-2-enyl]benzene (PubChem CID 143532776) has the molecular formula C21H34 and a molecular weight of 286.50 g/mol. Its IUPAC name is 1,2,3,4,5-pentamethyl-6-[(E)-3-methylnon-2-enyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentamethyl-6-[(E)-3-methylnon-2-enyl]benzene
PubChem CID143532776
Molecular FormulaC21H34
Molecular Weight286.50 g/mol
Exact Mass286.27
IUPAC Name1,2,3,4,5-pentamethyl-6-[(E)-3-methylnon-2-enyl]benzene
SMILESCCCCCC/C(C)=C/Cc1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C21H34/c1-8-9-10-11-12-15(2)13-14-21-19(6)17(4)16(3)18(5)20(21)7/h13H,8-12,14H2,1-7H3/b15-13+
InChIKeyPMYZSUSHUCYHOM-FYWRMAATSA-N
XLogP6.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.50
LogP ≤ 56.69
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

4-methylheptadec-3-ene
CID 59169426
2,3,5-trimethyl-6-(3-methylnon-2-enyl)cyclohexa-2,5-diene-1,4-dione
CID 66935943
7-methylhenicos-7-ene
CID 173033031
6-methyldocos-6-ene
CID 629460
(E)-9-methylnonadec-9-ene
CID 14783585
(E)-10-methylnonadec-9-ene
CID 5364653
7-methyloctadec-7-ene
CID 123477460
(E)-6-methylpentadec-5-ene;(E)-6-methylpentadec-6-ene
CID 54602757
[(E)-3-methyloct-2-enyl]benzene
CID 12622229
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6-dimethyl-5-pentylbenzene-1,3-diol
CID 167620799
(E)-3-methylnonadec-2-ene
CID 23160392
3-methyldec-2-ene
CID 550799

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentamethyl-6-[(E)-3-methylnon-2-enyl]benzene?
The IUPAC name of 1,2,3,4,5-pentamethyl-6-[(E)-3-methylnon-2-enyl]benzene (CID 143532776) is 1,2,3,4,5-pentamethyl-6-[(E)-3-methylnon-2-enyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentamethyl-6-[(E)-3-methylnon-2-enyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentamethyl-6-[(E)-3-methylnon-2-enyl]benzene is CCCCCC/C(C)=C/Cc1c(C)c(C)c(C)c(C)c1C.
What is the InChIKey of 1,2,3,4,5-pentamethyl-6-[(E)-3-methylnon-2-enyl]benzene?
The InChIKey is PMYZSUSHUCYHOM-FYWRMAATSA-N. The full InChI is InChI=1S/C21H34/c1-8-9-10-11-12-15(2)13-14-21-19(6)17(4)16(3)18(5)20(21)7/h13H,8-12,14H2,1-7H3/b15-13+.
What are the key properties of 1,2,3,4,5-pentamethyl-6-[(E)-3-methylnon-2-enyl]benzene?
1,2,3,4,5-pentamethyl-6-[(E)-3-methylnon-2-enyl]benzene has a molecular weight of 286.50 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentamethyl-6-[(E)-3-methylnon-2-enyl]benzene is sourced from PubChem (CID 143532776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).