triacontane

C30H62 — CID 12535

IUPACtriacontane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C30H62/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3
InChIKeyJXTPJDDICSTXJX-UHFFFAOYSA-N
MW422.83 g/mol
LogP11.95
Rot. Bonds27

About triacontane

triacontane (PubChem CID 12535) has the molecular formula C30H62 and a molecular weight of 422.83 g/mol. Its IUPAC name is triacontane.

Molecular Properties

Compound Nametriacontane
PubChem CID12535
Molecular FormulaC30H62
Molecular Weight422.83 g/mol
Exact Mass422.49
IUPAC Nametriacontane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C30H62/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3
InChIKeyJXTPJDDICSTXJX-UHFFFAOYSA-N
XLogP11.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds27
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.83
LogP ≤ 511.95
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

dohexacontane
CID 522644
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
decane;heptane
CID 159049036
henoctacontane
CID 22086342
CID 161246447
CID 161246447
dictane
CID 19848341
heptahectane
CID 123338944
dopentacontahectane
CID 23391374
(1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecane
CID 71309250

Frequently Asked Questions

What is the IUPAC name of triacontane?
The IUPAC name of triacontane (CID 12535) is triacontane.
What is the SMILES notation for triacontane?
The canonical SMILES for triacontane is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of triacontane?
The InChIKey is JXTPJDDICSTXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H62/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3.
What are the key properties of triacontane?
triacontane has a molecular weight of 422.83 g/mol, XLogP of 11.95, 27 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for triacontane is sourced from PubChem (CID 12535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).