heptane-1,2,3,4,5,7-hexol

C7H16O6 — CID 88922638

IUPACheptane-1,2,3,4,5,7-hexol
SMILESOCCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C7H16O6/c8-2-1-4(10)6(12)7(13)5(11)3-9/h4-13H,1-3H2
InChIKeyWLPYQKQYRMDUME-UHFFFAOYSA-N
MW196.20 g/mol
LogP-3.20
Rot. Bonds6

About heptane-1,2,3,4,5,7-hexol

heptane-1,2,3,4,5,7-hexol (PubChem CID 88922638) has the molecular formula C7H16O6 and a molecular weight of 196.20 g/mol. Its IUPAC name is heptane-1,2,3,4,5,7-hexol.

Molecular Properties

Compound Nameheptane-1,2,3,4,5,7-hexol
PubChem CID88922638
Molecular FormulaC7H16O6
Molecular Weight196.20 g/mol
Exact Mass196.09
IUPAC Nameheptane-1,2,3,4,5,7-hexol
SMILESOCCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C7H16O6/c8-2-1-4(10)6(12)7(13)5(11)3-9/h4-13H,1-3H2
InChIKeyWLPYQKQYRMDUME-UHFFFAOYSA-N
XLogP-3.20
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500196.20
LogP ≤ 5-3.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

lithium;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;hydride
CID 173340002
(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)-hexane-1,2,3,4,5,6-hexol;methane
CID 155195650
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;iron
CID 173421469
CID 87266813
CID 87266813
(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
CID 87483282
CID 158428296
CID 158428296
(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
bis(butane-1,4-diol);hexane-1,2,3,4,5,6-hexol
CID 134284042

Frequently Asked Questions

What is the IUPAC name of heptane-1,2,3,4,5,7-hexol?
The IUPAC name of heptane-1,2,3,4,5,7-hexol (CID 88922638) is heptane-1,2,3,4,5,7-hexol.
What is the SMILES notation for heptane-1,2,3,4,5,7-hexol?
The canonical SMILES for heptane-1,2,3,4,5,7-hexol is OCCC(O)C(O)C(O)C(O)CO.
What is the InChIKey of heptane-1,2,3,4,5,7-hexol?
The InChIKey is WLPYQKQYRMDUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O6/c8-2-1-4(10)6(12)7(13)5(11)3-9/h4-13H,1-3H2.
What are the key properties of heptane-1,2,3,4,5,7-hexol?
heptane-1,2,3,4,5,7-hexol has a molecular weight of 196.20 g/mol, XLogP of -3.20, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptane-1,2,3,4,5,7-hexol is sourced from PubChem (CID 88922638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).