(1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecane

C12H26 — CID 71309250

IUPAC(1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecane
SMILES[13CH3][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH3]
InChIInChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1
InChIKeySNRUBQQJIBEYMU-WCGVKTIYSA-N
MW182.25 g/mol
LogP4.93
Rot. Bonds9

About (1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecane

(1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecane (PubChem CID 71309250) has the molecular formula C12H26 and a molecular weight of 182.25 g/mol. Its IUPAC name is (1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecane.

Molecular Properties

Compound Name(1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecane
PubChem CID71309250
Molecular FormulaC12H26
Molecular Weight182.25 g/mol
Exact Mass182.24
IUPAC Name(1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecane
SMILES[13CH3][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH3]
InChIInChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1
InChIKeySNRUBQQJIBEYMU-WCGVKTIYSA-N
XLogP4.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 54.93
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
triacontane
CID 12535
dictane
CID 19848341
heptahectane
CID 123338944
dopentacontahectane
CID 23391374

Frequently Asked Questions

What is the IUPAC name of (1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecane?
The IUPAC name of (1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecane (CID 71309250) is (1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecane.
What is the SMILES notation for (1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecane?
The canonical SMILES for (1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecane is [13CH3][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH3].
What is the InChIKey of (1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecane?
The InChIKey is SNRUBQQJIBEYMU-WCGVKTIYSA-N. The full InChI is InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1.
What are the key properties of (1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecane?
(1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecane has a molecular weight of 182.25 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecane is sourced from PubChem (CID 71309250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).