heptane-1,2,3,4,5,6,7-heptol;hydrochloride

C7H17ClO7 — CID 126649386

IUPACheptane-1,2,3,4,5,6,7-heptol;hydrochloride
SMILESCl.OCC(O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C7H16O7.ClH/c8-1-3(10)5(12)7(14)6(13)4(11)2-9;/h3-14H,1-2H2;1H
InChIKeyAGFCIBNSWJXSQO-UHFFFAOYSA-N
MW248.66 g/mol
LogP-3.80
Rot. Bonds6

About heptane-1,2,3,4,5,6,7-heptol;hydrochloride

heptane-1,2,3,4,5,6,7-heptol;hydrochloride (PubChem CID 126649386) has the molecular formula C7H17ClO7 and a molecular weight of 248.66 g/mol. Its IUPAC name is heptane-1,2,3,4,5,6,7-heptol;hydrochloride.

Molecular Properties

Compound Nameheptane-1,2,3,4,5,6,7-heptol;hydrochloride
PubChem CID126649386
Molecular FormulaC7H17ClO7
Molecular Weight248.66 g/mol
Exact Mass248.07
IUPAC Nameheptane-1,2,3,4,5,6,7-heptol;hydrochloride
SMILESCl.OCC(O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C7H16O7.ClH/c8-1-3(10)5(12)7(14)6(13)4(11)2-9;/h3-14H,1-2H2;1H
InChIKeyAGFCIBNSWJXSQO-UHFFFAOYSA-N
XLogP-3.80
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.66
LogP ≤ 5-3.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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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;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
pentane-1,2,3,4,5-pentol;dihydrochloride
CID 175842943
(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
CID 158428296
CID 158428296
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;methane
CID 159810925
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;zinc
CID 88619828

Frequently Asked Questions

What is the IUPAC name of heptane-1,2,3,4,5,6,7-heptol;hydrochloride?
The IUPAC name of heptane-1,2,3,4,5,6,7-heptol;hydrochloride (CID 126649386) is heptane-1,2,3,4,5,6,7-heptol;hydrochloride.
What is the SMILES notation for heptane-1,2,3,4,5,6,7-heptol;hydrochloride?
The canonical SMILES for heptane-1,2,3,4,5,6,7-heptol;hydrochloride is Cl.OCC(O)C(O)C(O)C(O)C(O)CO.
What is the InChIKey of heptane-1,2,3,4,5,6,7-heptol;hydrochloride?
The InChIKey is AGFCIBNSWJXSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O7.ClH/c8-1-3(10)5(12)7(14)6(13)4(11)2-9;/h3-14H,1-2H2;1H.
What are the key properties of heptane-1,2,3,4,5,6,7-heptol;hydrochloride?
heptane-1,2,3,4,5,6,7-heptol;hydrochloride has a molecular weight of 248.66 g/mol, XLogP of -3.80, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for heptane-1,2,3,4,5,6,7-heptol;hydrochloride is sourced from PubChem (CID 126649386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).