1-dodecyl-2-pentyl-3-propylbenzene

C26H46 — CID 91255551

IUPAC1-dodecyl-2-pentyl-3-propylbenzene
SMILESCCCCCCCCCCCCc1cccc(CCC)c1CCCCC
InChIInChI=1S/C26H46/c1-4-7-9-10-11-12-13-14-15-17-20-25-22-18-21-24(19-6-3)26(25)23-16-8-5-2/h18,21-22H,4-17,19-20,23H2,1-3H3
InChIKeyBPAMJQNQKZVCGE-UHFFFAOYSA-N
MW358.65 g/mol
LogP8.84
Rot. Bonds17

About 1-dodecyl-2-pentyl-3-propylbenzene

1-dodecyl-2-pentyl-3-propylbenzene (PubChem CID 91255551) has the molecular formula C26H46 and a molecular weight of 358.65 g/mol. Its IUPAC name is 1-dodecyl-2-pentyl-3-propylbenzene.

Molecular Properties

Compound Name1-dodecyl-2-pentyl-3-propylbenzene
PubChem CID91255551
Molecular FormulaC26H46
Molecular Weight358.65 g/mol
Exact Mass358.36
IUPAC Name1-dodecyl-2-pentyl-3-propylbenzene
SMILESCCCCCCCCCCCCc1cccc(CCC)c1CCCCC
InChIInChI=1S/C26H46/c1-4-7-9-10-11-12-13-14-15-17-20-25-22-18-21-24(19-6-3)26(25)23-16-8-5-2/h18,21-22H,4-17,19-20,23H2,1-3H3
InChIKeyBPAMJQNQKZVCGE-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-octyl-3-propylbenzene
CID 141216645
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1,2-dibutyl-3-dodecylbenzene
CID 91050964
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
2-propyl-1,3-di(tricosyl)benzene
CID 90723374
1,3-dioctyl-2-propylbenzene
CID 90707443
1-ethyl-2,3-dihexadecylbenzene
CID 154356590
1,2-dipentylbenzene;1,2,3-tripentylbenzene
CID 161479121
1-ethyl-3-pentyl-2-propylbenzene
CID 173025863
1,2-dihexyl-3-methylbenzene
CID 15920121
sulfuric acid;1,2,3-trihexadecylbenzene
CID 172861060

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-2-pentyl-3-propylbenzene?
The IUPAC name of 1-dodecyl-2-pentyl-3-propylbenzene (CID 91255551) is 1-dodecyl-2-pentyl-3-propylbenzene.
What is the SMILES notation for 1-dodecyl-2-pentyl-3-propylbenzene?
The canonical SMILES for 1-dodecyl-2-pentyl-3-propylbenzene is CCCCCCCCCCCCc1cccc(CCC)c1CCCCC.
What is the InChIKey of 1-dodecyl-2-pentyl-3-propylbenzene?
The InChIKey is BPAMJQNQKZVCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46/c1-4-7-9-10-11-12-13-14-15-17-20-25-22-18-21-24(19-6-3)26(25)23-16-8-5-2/h18,21-22H,4-17,19-20,23H2,1-3H3.
What are the key properties of 1-dodecyl-2-pentyl-3-propylbenzene?
1-dodecyl-2-pentyl-3-propylbenzene 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-dodecyl-2-pentyl-3-propylbenzene is sourced from PubChem (CID 91255551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).