(1,2,3,4,5,6-13C6)hexan-1-ol

C6H14O — CID 71308863

IUPAC(1,2,3,4,5,6-13C6)hexan-1-ol
SMILES[13CH3][13CH2][13CH2][13CH2][13CH2][13CH2]O
InChIInChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKeyZSIAUFGUXNUGDI-IDEBNGHGSA-N
MW108.13 g/mol
LogP1.56
Rot. Bonds4

About (1,2,3,4,5,6-13C6)hexan-1-ol

(1,2,3,4,5,6-13C6)hexan-1-ol (PubChem CID 71308863) has the molecular formula C6H14O and a molecular weight of 108.13 g/mol. Its IUPAC name is (1,2,3,4,5,6-13C6)hexan-1-ol.

Molecular Properties

Compound Name(1,2,3,4,5,6-13C6)hexan-1-ol
PubChem CID71308863
Molecular FormulaC6H14O
Molecular Weight108.13 g/mol
Exact Mass108.12
IUPAC Name(1,2,3,4,5,6-13C6)hexan-1-ol
SMILES[13CH3][13CH2][13CH2][13CH2][13CH2][13CH2]O
InChIInChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKeyZSIAUFGUXNUGDI-IDEBNGHGSA-N
XLogP1.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.13
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-Hexanol
CID 8103
1-Pentanol
CID 6276
Heptanol
CID 8129
1,6-Hexanediol
CID 12374
2-Hexanol
CID 12297
2-Heptanol
CID 10976
Hexanediol
CID 147023
2-Heptanol, (+)-
CID 2724897
2-Heptanol, (-)-
CID 6992611
Hexanol, 6-fluoro-
CID 9768
1,3-Hexanediol
CID 210704
(2S)-hexan-2-ol
CID 638097

Frequently Asked Questions

What is the IUPAC name of (1,2,3,4,5,6-13C6)hexan-1-ol?
The IUPAC name of (1,2,3,4,5,6-13C6)hexan-1-ol (CID 71308863) is (1,2,3,4,5,6-13C6)hexan-1-ol.
What is the SMILES notation for (1,2,3,4,5,6-13C6)hexan-1-ol?
The canonical SMILES for (1,2,3,4,5,6-13C6)hexan-1-ol is [13CH3][13CH2][13CH2][13CH2][13CH2][13CH2]O.
What is the InChIKey of (1,2,3,4,5,6-13C6)hexan-1-ol?
The InChIKey is ZSIAUFGUXNUGDI-IDEBNGHGSA-N. The full InChI is InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3/i1+1,2+1,3+1,4+1,5+1,6+1.
What are the key properties of (1,2,3,4,5,6-13C6)hexan-1-ol?
(1,2,3,4,5,6-13C6)hexan-1-ol has a molecular weight of 108.13 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,3,4,5,6-13C6)hexan-1-ol is sourced from PubChem (CID 71308863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).