1,2,3-trioctylnaphthalene

C34H56 — CID 20513034

IUPAC1,2,3-trioctylnaphthalene
SMILESCCCCCCCCc1cc2ccccc2c(CCCCCCCC)c1CCCCCCCC
InChIInChI=1S/C34H56/c1-4-7-10-13-16-19-24-30-29-31-25-22-23-27-33(31)34(28-21-18-15-12-9-6-3)32(30)26-20-17-14-11-8-5-2/h22-23,25,27,29H,4-21,24,26,28H2,1-3H3
InChIKeyDUKDCVGIPYUKIW-UHFFFAOYSA-N
MW464.82 g/mol
LogP11.55
Rot. Bonds21

About 1,2,3-trioctylnaphthalene

1,2,3-trioctylnaphthalene (PubChem CID 20513034) has the molecular formula C34H56 and a molecular weight of 464.82 g/mol. Its IUPAC name is 1,2,3-trioctylnaphthalene.

Molecular Properties

Compound Name1,2,3-trioctylnaphthalene
PubChem CID20513034
Molecular FormulaC34H56
Molecular Weight464.82 g/mol
Exact Mass464.44
IUPAC Name1,2,3-trioctylnaphthalene
SMILESCCCCCCCCc1cc2ccccc2c(CCCCCCCC)c1CCCCCCCC
InChIInChI=1S/C34H56/c1-4-7-10-13-16-19-24-30-29-31-25-22-23-27-33(31)34(28-21-18-15-12-9-6-3)32(30)26-20-17-14-11-8-5-2/h22-23,25,27,29H,4-21,24,26,28H2,1-3H3
InChIKeyDUKDCVGIPYUKIW-UHFFFAOYSA-N
XLogP11.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.82
LogP ≤ 511.55
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-didecylnaphthalene
CID 22410831
1,2-di(icosyl)naphthalene
CID 90782201
CID 66933436
CID 66933436
CID 162312155
CID 162312155
2,3-di(nonyl)naphthalene-1-sulfonamide
CID 163976161
azane;2,3-dihexylnaphthalene-1-carboxylic acid
CID 70170579
lithium 2,3-di(undecyl)naphthalene-1-sulfonate
CID 139620660
1,3-dioctylnaphthalene-2-sulfonic acid
CID 101319467
calcium;2,3-di(nonyl)naphthalene-1-carboxylic acid;hydride
CID 174547985
barium(2+);bis(1,3-di(nonyl)naphthalene-2-sulfonate)
CID 101309966
calcium bis(1,3-dioctylnaphthalene-2-sulfonate)
CID 101325351
zinc bis(1,3-di(nonyl)naphthalene-2-sulfonate)
CID 101310013

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trioctylnaphthalene?
The IUPAC name of 1,2,3-trioctylnaphthalene (CID 20513034) is 1,2,3-trioctylnaphthalene.
What is the SMILES notation for 1,2,3-trioctylnaphthalene?
The canonical SMILES for 1,2,3-trioctylnaphthalene is CCCCCCCCc1cc2ccccc2c(CCCCCCCC)c1CCCCCCCC.
What is the InChIKey of 1,2,3-trioctylnaphthalene?
The InChIKey is DUKDCVGIPYUKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56/c1-4-7-10-13-16-19-24-30-29-31-25-22-23-27-33(31)34(28-21-18-15-12-9-6-3)32(30)26-20-17-14-11-8-5-2/h22-23,25,27,29H,4-21,24,26,28H2,1-3H3.
What are the key properties of 1,2,3-trioctylnaphthalene?
1,2,3-trioctylnaphthalene has a molecular weight of 464.82 g/mol, XLogP of 11.55, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trioctylnaphthalene is sourced from PubChem (CID 20513034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).