carbonic acid;octane-1,2-diol

C9H20O5 — CID 87196944

IUPACcarbonic acid;octane-1,2-diol
SMILESCCCCCCC(O)CO.O=C(O)O
InChIInChI=1S/C8H18O2.CH2O3/c1-2-3-4-5-6-8(10)7-9;2-1(3)4/h8-10H,2-7H2,1H3;(H2,2,3,4)
InChIKeyRHKKDUHTHUSBTQ-UHFFFAOYSA-N
MW208.25 g/mol
LogP1.53
Rot. Bonds6

About carbonic acid;octane-1,2-diol

carbonic acid;octane-1,2-diol (PubChem CID 87196944) has the molecular formula C9H20O5 and a molecular weight of 208.25 g/mol. Its IUPAC name is carbonic acid;octane-1,2-diol.

Molecular Properties

Compound Namecarbonic acid;octane-1,2-diol
PubChem CID87196944
Molecular FormulaC9H20O5
Molecular Weight208.25 g/mol
Exact Mass208.13
IUPAC Namecarbonic acid;octane-1,2-diol
SMILESCCCCCCC(O)CO.O=C(O)O
InChIInChI=1S/C8H18O2.CH2O3/c1-2-3-4-5-6-8(10)7-9;2-1(3)4/h8-10H,2-7H2,1H3;(H2,2,3,4)
InChIKeyRHKKDUHTHUSBTQ-UHFFFAOYSA-N
XLogP1.53
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;octane-1,2-diol
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(2R)-nonadecane-1,2-diol
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(2R)-octane-1,2-diol
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(2R)-decane-1,2-diol
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triacontane-1,2-diol
CID 19770548
octane-1,2-diol
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CID 42607324
CID 158891282
CID 158891282
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CID 174865520
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CID 162195278
sodium;dodecane-1,2-diol;acetate
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Frequently Asked Questions

What is the IUPAC name of carbonic acid;octane-1,2-diol?
The IUPAC name of carbonic acid;octane-1,2-diol (CID 87196944) is carbonic acid;octane-1,2-diol.
What is the SMILES notation for carbonic acid;octane-1,2-diol?
The canonical SMILES for carbonic acid;octane-1,2-diol is CCCCCCC(O)CO.O=C(O)O.
What is the InChIKey of carbonic acid;octane-1,2-diol?
The InChIKey is RHKKDUHTHUSBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2.CH2O3/c1-2-3-4-5-6-8(10)7-9;2-1(3)4/h8-10H,2-7H2,1H3;(H2,2,3,4).
What are the key properties of carbonic acid;octane-1,2-diol?
carbonic acid;octane-1,2-diol has a molecular weight of 208.25 g/mol, XLogP of 1.53, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;octane-1,2-diol is sourced from PubChem (CID 87196944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).