hexane-1,1-diol carbonate

C7H14O5-2 — CID 22286932

IUPAChexane-1,1-diol carbonate
SMILESCCCCCC(O)O.O=C([O-])[O-]
InChIInChI=1S/C6H14O2.CH2O3/c1-2-3-4-5-6(7)8;2-1(3)4/h6-8H,2-5H2,1H3;(H2,2,3,4)/p-2
InChIKeyPMZMWAYZWXPNAI-UHFFFAOYSA-L
MW178.18 g/mol
LogP-1.57
Rot. Bonds4

About hexane-1,1-diol carbonate

hexane-1,1-diol carbonate (PubChem CID 22286932) has the molecular formula C7H14O5-2 and a molecular weight of 178.18 g/mol. Its IUPAC name is hexane-1,1-diol carbonate.

Molecular Properties

Compound Namehexane-1,1-diol carbonate
PubChem CID22286932
Molecular FormulaC7H14O5-2
Molecular Weight178.18 g/mol
Exact Mass178.09
IUPAC Namehexane-1,1-diol carbonate
SMILESCCCCCC(O)O.O=C([O-])[O-]
InChIInChI=1S/C6H14O2.CH2O3/c1-2-3-4-5-6(7)8;2-1(3)4/h6-8H,2-5H2,1H3;(H2,2,3,4)/p-2
InChIKeyPMZMWAYZWXPNAI-UHFFFAOYSA-L
XLogP-1.57
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

decane;dodecane-1,1-diol
CID 162011285
tetradecane-1,1-diol;tridecane-1,1-diol
CID 87487679
heptane-1,1-diol;hexane-1,1-diol
CID 161393558
nonacosane-1,1-diol
CID 23066924
dodecane-1,1-diol;dihydrochloride
CID 87128887
CID 172691644
CID 172691644
(2R)-2-hydroxyheptanoate
CID 7054559
dodecane-1,1-diol;hexanedioic acid
CID 160695318
hexane-1,1-diol;tetradecanedioic acid
CID 175798727
decanedioic acid;tetradecane-1,1-diol
CID 175902897
dodecane-1,1-diol;bis(dodecanoic acid)
CID 121388000
methoxymethane;tridecane-1,1-diol
CID 18004105

Frequently Asked Questions

What is the IUPAC name of hexane-1,1-diol carbonate?
The IUPAC name of hexane-1,1-diol carbonate (CID 22286932) is hexane-1,1-diol carbonate.
What is the SMILES notation for hexane-1,1-diol carbonate?
The canonical SMILES for hexane-1,1-diol carbonate is CCCCCC(O)O.O=C([O-])[O-].
What is the InChIKey of hexane-1,1-diol carbonate?
The InChIKey is PMZMWAYZWXPNAI-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H14O2.CH2O3/c1-2-3-4-5-6(7)8;2-1(3)4/h6-8H,2-5H2,1H3;(H2,2,3,4)/p-2.
What are the key properties of hexane-1,1-diol carbonate?
hexane-1,1-diol carbonate has a molecular weight of 178.18 g/mol, XLogP of -1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,1-diol carbonate is sourced from PubChem (CID 22286932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).