hexane-1,1,2,3,4,5,6-heptol

C6H14O7 — CID 20721397

IUPAChexane-1,1,2,3,4,5,6-heptol
SMILESOCC(O)C(O)C(O)C(O)C(O)O
InChIInChI=1S/C6H14O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-13H,1H2
InChIKeyWFFTZLRZZKXHJW-UHFFFAOYSA-N
MW198.17 g/mol
LogP-4.27
Rot. Bonds5

About hexane-1,1,2,3,4,5,6-heptol

hexane-1,1,2,3,4,5,6-heptol (PubChem CID 20721397) has the molecular formula C6H14O7 and a molecular weight of 198.17 g/mol. Its IUPAC name is hexane-1,1,2,3,4,5,6-heptol.

Molecular Properties

Compound Namehexane-1,1,2,3,4,5,6-heptol
PubChem CID20721397
Molecular FormulaC6H14O7
Molecular Weight198.17 g/mol
Exact Mass198.07
IUPAC Namehexane-1,1,2,3,4,5,6-heptol
SMILESOCC(O)C(O)C(O)C(O)C(O)O
InChIInChI=1S/C6H14O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-13H,1H2
InChIKeyWFFTZLRZZKXHJW-UHFFFAOYSA-N
XLogP-4.27
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500198.17
LogP ≤ 5-4.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
CID 87483282
heptane-1,2,3,4,5,6,7-heptol;hydrochloride
CID 126649386
heptane-1,2,3,4,5,6,7-heptol;hydroiodide
CID 126649290
(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,5S)-hexane-1,2,3,4,5,6-hexol;iron
CID 173421469
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;methane
CID 155195650
CID 87266813
CID 87266813
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;zinc
CID 88619828
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;methane
CID 159810925
CID 158428296
CID 158428296

Frequently Asked Questions

What is the IUPAC name of hexane-1,1,2,3,4,5,6-heptol?
The IUPAC name of hexane-1,1,2,3,4,5,6-heptol (CID 20721397) is hexane-1,1,2,3,4,5,6-heptol.
What is the SMILES notation for hexane-1,1,2,3,4,5,6-heptol?
The canonical SMILES for hexane-1,1,2,3,4,5,6-heptol is OCC(O)C(O)C(O)C(O)C(O)O.
What is the InChIKey of hexane-1,1,2,3,4,5,6-heptol?
The InChIKey is WFFTZLRZZKXHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-13H,1H2.
What are the key properties of hexane-1,1,2,3,4,5,6-heptol?
hexane-1,1,2,3,4,5,6-heptol has a molecular weight of 198.17 g/mol, XLogP of -4.27, 5 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,1,2,3,4,5,6-heptol is sourced from PubChem (CID 20721397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).