1,2-dibutyl-3-dodecylbenzene

C26H46 — CID 91050964

IUPAC1,2-dibutyl-3-dodecylbenzene
SMILESCCCCCCCCCCCCc1cccc(CCCC)c1CCCC
InChIInChI=1S/C26H46/c1-4-7-10-11-12-13-14-15-16-17-20-25-22-18-21-24(19-8-5-2)26(25)23-9-6-3/h18,21-22H,4-17,19-20,23H2,1-3H3
InChIKeyMEKOHQXBZLNMRR-UHFFFAOYSA-N
MW358.65 g/mol
LogP8.84
Rot. Bonds17

About 1,2-dibutyl-3-dodecylbenzene

1,2-dibutyl-3-dodecylbenzene (PubChem CID 91050964) has the molecular formula C26H46 and a molecular weight of 358.65 g/mol. Its IUPAC name is 1,2-dibutyl-3-dodecylbenzene.

Molecular Properties

Compound Name1,2-dibutyl-3-dodecylbenzene
PubChem CID91050964
Molecular FormulaC26H46
Molecular Weight358.65 g/mol
Exact Mass358.36
IUPAC Name1,2-dibutyl-3-dodecylbenzene
SMILESCCCCCCCCCCCCc1cccc(CCCC)c1CCCC
InChIInChI=1S/C26H46/c1-4-7-10-11-12-13-14-15-16-17-20-25-22-18-21-24(19-8-5-2)26(25)23-9-6-3/h18,21-22H,4-17,19-20,23H2,1-3H3
InChIKeyMEKOHQXBZLNMRR-UHFFFAOYSA-N
XLogP8.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.65
LogP ≤ 58.84
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

2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
2-butyl-1-octyl-3-propylbenzene
CID 141216645
1-dodecyl-2-pentyl-3-propylbenzene
CID 91255551
1,2-dihexyl-3-methylbenzene
CID 15920121
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
1,2,3-tributylbenzene;hydrate
CID 172716323
3-butyl-2-hexylphenol
CID 66867063

Frequently Asked Questions

What is the IUPAC name of 1,2-dibutyl-3-dodecylbenzene?
The IUPAC name of 1,2-dibutyl-3-dodecylbenzene (CID 91050964) is 1,2-dibutyl-3-dodecylbenzene.
What is the SMILES notation for 1,2-dibutyl-3-dodecylbenzene?
The canonical SMILES for 1,2-dibutyl-3-dodecylbenzene is CCCCCCCCCCCCc1cccc(CCCC)c1CCCC.
What is the InChIKey of 1,2-dibutyl-3-dodecylbenzene?
The InChIKey is MEKOHQXBZLNMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46/c1-4-7-10-11-12-13-14-15-16-17-20-25-22-18-21-24(19-8-5-2)26(25)23-9-6-3/h18,21-22H,4-17,19-20,23H2,1-3H3.
What are the key properties of 1,2-dibutyl-3-dodecylbenzene?
1,2-dibutyl-3-dodecylbenzene has a molecular weight of 358.65 g/mol, XLogP of 8.84, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibutyl-3-dodecylbenzene is sourced from PubChem (CID 91050964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).