hexane;hexane-1,2,3,4,5,6-hexol

C12H28O6 — CID 88787528

IUPAChexane;hexane-1,2,3,4,5,6-hexol
SMILESCCCCCC.OCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H14O6.C6H14/c7-1-3(9)5(11)6(12)4(10)2-8;1-3-5-6-4-2/h3-12H,1-2H2;3-6H2,1-2H3
InChIKeyUCCWWZZUNIKZST-UHFFFAOYSA-N
MW268.35 g/mol
LogP-1.00
Rot. Bonds8

About hexane;hexane-1,2,3,4,5,6-hexol

hexane;hexane-1,2,3,4,5,6-hexol (PubChem CID 88787528) has the molecular formula C12H28O6 and a molecular weight of 268.35 g/mol. Its IUPAC name is hexane;hexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Namehexane;hexane-1,2,3,4,5,6-hexol
PubChem CID88787528
Molecular FormulaC12H28O6
Molecular Weight268.35 g/mol
Exact Mass268.19
IUPAC Namehexane;hexane-1,2,3,4,5,6-hexol
SMILESCCCCCC.OCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H14O6.C6H14/c7-1-3(9)5(11)6(12)4(10)2-8;1-3-5-6-4-2/h3-12H,1-2H2;3-6H2,1-2H3
InChIKeyUCCWWZZUNIKZST-UHFFFAOYSA-N
XLogP-1.00
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.35
LogP ≤ 5-1.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze hexane;hexane-1,2,3,4,5,6-hexol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hexane-1,2,3,4,5,6-hexol;octacosan-1-ol
CID 174529828
(2S,3R,4R,5R)-nonadecane-1,2,3,4,5-pentol
CID 135030850
4-pentyldodecane-1,2,3-triol
CID 175047891
hexadecane;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 172817489
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid
CID 122611223
hexane-1,2,3,4,5,6-hexol;methanol
CID 174767977
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
(2R,3R,4R,5R)-6-(tetradecylamino)hexane-1,2,3,4,5-pentol
CID 154326806
(2R,3S,4S,5R)-6-nonylsulfanylhexane-1,2,3,4,5-pentol
CID 22212789
dimethyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-tetradecylazanium
CID 98159789

Frequently Asked Questions

What is the IUPAC name of hexane;hexane-1,2,3,4,5,6-hexol?
The IUPAC name of hexane;hexane-1,2,3,4,5,6-hexol (CID 88787528) is hexane;hexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for hexane;hexane-1,2,3,4,5,6-hexol?
The canonical SMILES for hexane;hexane-1,2,3,4,5,6-hexol is CCCCCC.OCC(O)C(O)C(O)C(O)CO.
What is the InChIKey of hexane;hexane-1,2,3,4,5,6-hexol?
The InChIKey is UCCWWZZUNIKZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O6.C6H14/c7-1-3(9)5(11)6(12)4(10)2-8;1-3-5-6-4-2/h3-12H,1-2H2;3-6H2,1-2H3.
What are the key properties of hexane;hexane-1,2,3,4,5,6-hexol?
hexane;hexane-1,2,3,4,5,6-hexol has a molecular weight of 268.35 g/mol, XLogP of -1.00, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;hexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 88787528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).