hexane-1,4-diol

C6H14O2 — CID 10192564

IUPAChexane-1,4-diol
SMILESCCC(O)CCCO
InChIInChI=1S/C6H14O2/c1-2-6(8)4-3-5-7/h6-8H,2-5H2,1H3
InChIKeyQVTWBMUAJHVAIJ-UHFFFAOYSA-N
MW118.18 g/mol
LogP0.53
Rot. Bonds4

About hexane-1,4-diol

hexane-1,4-diol (PubChem CID 10192564) has the molecular formula C6H14O2 and a molecular weight of 118.18 g/mol. Its IUPAC name is hexane-1,4-diol.

Molecular Properties

Compound Namehexane-1,4-diol
PubChem CID10192564
Molecular FormulaC6H14O2
Molecular Weight118.18 g/mol
Exact Mass118.10
IUPAC Namehexane-1,4-diol
SMILESCCC(O)CCCO
InChIInChI=1S/C6H14O2/c1-2-6(8)4-3-5-7/h6-8H,2-5H2,1H3
InChIKeyQVTWBMUAJHVAIJ-UHFFFAOYSA-N
XLogP0.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.18
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-Hexanol
CID 8103
1,6-Hexanediol
CID 12374
2-Hexanol
CID 12297
2-Heptanol
CID 10976
3-Hexanol
CID 12178
2,5-Hexanediol
CID 18049
1,2-Hexanediol
CID 94335
1,4-Cyclohexanediol
CID 11162
1,5-Hexanediol
CID 79126
2,5-Hexanediol, (2S,5S)-
CID 6950288
2-Heptanol, (+)-
CID 2724897
2-Heptanol, (-)-
CID 6992611

Frequently Asked Questions

What is the IUPAC name of hexane-1,4-diol?
The IUPAC name of hexane-1,4-diol (CID 10192564) is hexane-1,4-diol.
What is the SMILES notation for hexane-1,4-diol?
The canonical SMILES for hexane-1,4-diol is CCC(O)CCCO.
What is the InChIKey of hexane-1,4-diol?
The InChIKey is QVTWBMUAJHVAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2/c1-2-6(8)4-3-5-7/h6-8H,2-5H2,1H3.
What are the key properties of hexane-1,4-diol?
hexane-1,4-diol has a molecular weight of 118.18 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,4-diol is sourced from PubChem (CID 10192564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).