1,3-di(tetradecyl)benzene

C34H62 — CID 91053224

IUPAC1,3-di(tetradecyl)benzene
SMILESCCCCCCCCCCCCCCc1cccc(CCCCCCCCCCCCCC)c1
InChIInChI=1S/C34H62/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-33-30-27-31-34(32-33)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,30-32H,3-26,28-29H2,1-2H3
InChIKeyODXINNMKRNWOAM-UHFFFAOYSA-N
MW470.87 g/mol
LogP12.17
Rot. Bonds26

About 1,3-di(tetradecyl)benzene

1,3-di(tetradecyl)benzene (PubChem CID 91053224) has the molecular formula C34H62 and a molecular weight of 470.87 g/mol. Its IUPAC name is 1,3-di(tetradecyl)benzene.

Molecular Properties

Compound Name1,3-di(tetradecyl)benzene
PubChem CID91053224
Molecular FormulaC34H62
Molecular Weight470.87 g/mol
Exact Mass470.49
IUPAC Name1,3-di(tetradecyl)benzene
SMILESCCCCCCCCCCCCCCc1cccc(CCCCCCCCCCCCCC)c1
InChIInChI=1S/C34H62/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-33-30-27-31-34(32-33)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,30-32H,3-26,28-29H2,1-2H3
InChIKeyODXINNMKRNWOAM-UHFFFAOYSA-N
XLogP12.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.87
LogP ≤ 512.17
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-benzyl-3-pentadecylbenzene
CID 173121378
1-(iodomethyl)-3-pentylbenzene
CID 89328512
2-(3-pentylphenyl)ethanol
CID 163236984
3-docosylaniline
CID 139654071
1,3-bis[(4-dodecylphenyl)methyl]benzene
CID 58298682
3-hentriacontylphenol
CID 101292722
3-octacosylphenol
CID 101292719
1-iodo-3-octylbenzene
CID 134966058
1-chloro-3-octylbenzene
CID 11458768
trimethyl-[(3-octadecylphenyl)methyl]azanium hydroxide
CID 88722679
1,3-dipentylbenzene;fluorobenzene
CID 174957175
cadmium(2+);bis(3-hexylphenolate)
CID 101292510

Frequently Asked Questions

What is the IUPAC name of 1,3-di(tetradecyl)benzene?
The IUPAC name of 1,3-di(tetradecyl)benzene (CID 91053224) is 1,3-di(tetradecyl)benzene.
What is the SMILES notation for 1,3-di(tetradecyl)benzene?
The canonical SMILES for 1,3-di(tetradecyl)benzene is CCCCCCCCCCCCCCc1cccc(CCCCCCCCCCCCCC)c1.
What is the InChIKey of 1,3-di(tetradecyl)benzene?
The InChIKey is ODXINNMKRNWOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-33-30-27-31-34(32-33)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,30-32H,3-26,28-29H2,1-2H3.
What are the key properties of 1,3-di(tetradecyl)benzene?
1,3-di(tetradecyl)benzene has a molecular weight of 470.87 g/mol, XLogP of 12.17, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(tetradecyl)benzene is sourced from PubChem (CID 91053224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).