carbonic acid;pentane-1,5-diol

C17H36O38 — CID 175517734

IUPACcarbonic acid;pentane-1,5-diol
SMILESO=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.OCCCCCO
InChIInChI=1S/C5H12O2.12CH2O3/c6-4-2-1-3-5-7;12*2-1(3)4/h6-7H,1-5H2;12*(H2,2,3,4)
InChIKeyNJZXYPZXODKRKT-UHFFFAOYSA-N
MW848.44 g/mol
LogP2.81
Rot. Bonds4

About carbonic acid;pentane-1,5-diol

carbonic acid;pentane-1,5-diol (PubChem CID 175517734) has the molecular formula C17H36O38 and a molecular weight of 848.44 g/mol. Its IUPAC name is carbonic acid;pentane-1,5-diol.

Molecular Properties

Compound Namecarbonic acid;pentane-1,5-diol
PubChem CID175517734
Molecular FormulaC17H36O38
Molecular Weight848.44 g/mol
Exact Mass848.09
IUPAC Namecarbonic acid;pentane-1,5-diol
SMILESO=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.OCCCCCO
InChIInChI=1S/C5H12O2.12CH2O3/c6-4-2-1-3-5-7;12*2-1(3)4/h6-7H,1-5H2;12*(H2,2,3,4)
InChIKeyNJZXYPZXODKRKT-UHFFFAOYSA-N
XLogP2.81
TPSA730.82 Ų
H-Bond Donors26
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.44
LogP ≤ 52.81
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

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CID 174976292
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CID 21202869
pentadecane-1,15-diol
CID 518994
trioctacontane-1,83-diol
CID 87526146
heptane-1,7-diol;nonane-1,9-diol
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tricosane-1,23-diol
CID 25144332
tris(docosane-1,22-diol);octakis(heptadecane-1,17-diol)
CID 159258975
dodecane-1,12-diol;tridecane-1,13-diol
CID 87338508
butane-1,4-diol;bis(carbonochloridic acid)
CID 53446623
acetic acid;butane-1,4-diol
CID 53446412
hexane-1,6-diol;propanoic acid
CID 87606628

Frequently Asked Questions

What is the IUPAC name of carbonic acid;pentane-1,5-diol?
The IUPAC name of carbonic acid;pentane-1,5-diol (CID 175517734) is carbonic acid;pentane-1,5-diol.
What is the SMILES notation for carbonic acid;pentane-1,5-diol?
The canonical SMILES for carbonic acid;pentane-1,5-diol is O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.OCCCCCO.
What is the InChIKey of carbonic acid;pentane-1,5-diol?
The InChIKey is NJZXYPZXODKRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2.12CH2O3/c6-4-2-1-3-5-7;12*2-1(3)4/h6-7H,1-5H2;12*(H2,2,3,4).
What are the key properties of carbonic acid;pentane-1,5-diol?
carbonic acid;pentane-1,5-diol has a molecular weight of 848.44 g/mol, XLogP of 2.81, 4 rotatable bonds, 26 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;pentane-1,5-diol is sourced from PubChem (CID 175517734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).