1-dodecyl-2-octyl-3-tridecylbenzene

C39H72 — CID 175505104

IUPAC1-dodecyl-2-octyl-3-tridecylbenzene
SMILESCCCCCCCCCCCCCc1cccc(CCCCCCCCCCCC)c1CCCCCCCC
InChIInChI=1S/C39H72/c1-4-7-10-13-16-18-20-22-24-26-29-33-38-35-31-34-37(39(38)36-30-27-15-12-9-6-3)32-28-25-23-21-19-17-14-11-8-5-2/h31,34-35H,4-30,32-33,36H2,1-3H3
InChIKeyBOYMPBWRVFNLFF-UHFFFAOYSA-N
MW541.01 g/mol
LogP13.91
Rot. Bonds30

About 1-dodecyl-2-octyl-3-tridecylbenzene

1-dodecyl-2-octyl-3-tridecylbenzene (PubChem CID 175505104) has the molecular formula C39H72 and a molecular weight of 541.01 g/mol. Its IUPAC name is 1-dodecyl-2-octyl-3-tridecylbenzene.

Molecular Properties

Compound Name1-dodecyl-2-octyl-3-tridecylbenzene
PubChem CID175505104
Molecular FormulaC39H72
Molecular Weight541.01 g/mol
Exact Mass540.56
IUPAC Name1-dodecyl-2-octyl-3-tridecylbenzene
SMILESCCCCCCCCCCCCCc1cccc(CCCCCCCCCCCC)c1CCCCCCCC
InChIInChI=1S/C39H72/c1-4-7-10-13-16-18-20-22-24-26-29-33-38-35-31-34-37(39(38)36-30-27-15-12-9-6-3)32-28-25-23-21-19-17-14-11-8-5-2/h31,34-35H,4-30,32-33,36H2,1-3H3
InChIKeyBOYMPBWRVFNLFF-UHFFFAOYSA-N
XLogP13.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.01
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-tri(icosyl)benzene
CID 90987509
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1,2-dibutyl-3-dodecylbenzene
CID 91050964
1-dodecyl-2-pentyl-3-propylbenzene
CID 91255551
2-butyl-1-octyl-3-propylbenzene
CID 141216645
1-ethyl-2,3-dihexadecylbenzene
CID 154356590
1,2-dipentylbenzene;1,2,3-tripentylbenzene
CID 161479121
1,3-dioctyl-2-propylbenzene
CID 90707443
2-propyl-1,3-di(tricosyl)benzene
CID 90723374
1,2-dihexyl-3-methylbenzene
CID 15920121
sulfuric acid;1,2,3-trihexadecylbenzene
CID 172861060
sulfuric acid;1,2,3-trioctylbenzene
CID 172814095

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-2-octyl-3-tridecylbenzene?
The IUPAC name of 1-dodecyl-2-octyl-3-tridecylbenzene (CID 175505104) is 1-dodecyl-2-octyl-3-tridecylbenzene.
What is the SMILES notation for 1-dodecyl-2-octyl-3-tridecylbenzene?
The canonical SMILES for 1-dodecyl-2-octyl-3-tridecylbenzene is CCCCCCCCCCCCCc1cccc(CCCCCCCCCCCC)c1CCCCCCCC.
What is the InChIKey of 1-dodecyl-2-octyl-3-tridecylbenzene?
The InChIKey is BOYMPBWRVFNLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H72/c1-4-7-10-13-16-18-20-22-24-26-29-33-38-35-31-34-37(39(38)36-30-27-15-12-9-6-3)32-28-25-23-21-19-17-14-11-8-5-2/h31,34-35H,4-30,32-33,36H2,1-3H3.
What are the key properties of 1-dodecyl-2-octyl-3-tridecylbenzene?
1-dodecyl-2-octyl-3-tridecylbenzene has a molecular weight of 541.01 g/mol, XLogP of 13.91, 30 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-2-octyl-3-tridecylbenzene is sourced from PubChem (CID 175505104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).