carbonic acid;3-methylpentane-1,1-diol

C7H16O5 — CID 87689978

IUPACcarbonic acid;3-methylpentane-1,1-diol
SMILESCCC(C)CC(O)O.O=C(O)O
InChIInChI=1S/C6H14O2.CH2O3/c1-3-5(2)4-6(7)8;2-1(3)4/h5-8H,3-4H2,1-2H3;(H2,2,3,4)
InChIKeyQFGAHMKIMSDNJT-UHFFFAOYSA-N
MW180.20 g/mol
LogP0.96
Rot. Bonds3

About carbonic acid;3-methylpentane-1,1-diol

carbonic acid;3-methylpentane-1,1-diol (PubChem CID 87689978) has the molecular formula C7H16O5 and a molecular weight of 180.20 g/mol. Its IUPAC name is carbonic acid;3-methylpentane-1,1-diol.

Molecular Properties

Compound Namecarbonic acid;3-methylpentane-1,1-diol
PubChem CID87689978
Molecular FormulaC7H16O5
Molecular Weight180.20 g/mol
Exact Mass180.10
IUPAC Namecarbonic acid;3-methylpentane-1,1-diol
SMILESCCC(C)CC(O)O.O=C(O)O
InChIInChI=1S/C6H14O2.CH2O3/c1-3-5(2)4-6(7)8;2-1(3)4/h5-8H,3-4H2,1-2H3;(H2,2,3,4)
InChIKeyQFGAHMKIMSDNJT-UHFFFAOYSA-N
XLogP0.96
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;3-methylpentane-1,1-diol?
The IUPAC name of carbonic acid;3-methylpentane-1,1-diol (CID 87689978) is carbonic acid;3-methylpentane-1,1-diol.
What is the SMILES notation for carbonic acid;3-methylpentane-1,1-diol?
The canonical SMILES for carbonic acid;3-methylpentane-1,1-diol is CCC(C)CC(O)O.O=C(O)O.
What is the InChIKey of carbonic acid;3-methylpentane-1,1-diol?
The InChIKey is QFGAHMKIMSDNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.CH2O3/c1-3-5(2)4-6(7)8;2-1(3)4/h5-8H,3-4H2,1-2H3;(H2,2,3,4).
What are the key properties of carbonic acid;3-methylpentane-1,1-diol?
carbonic acid;3-methylpentane-1,1-diol has a molecular weight of 180.20 g/mol, XLogP of 0.96, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;3-methylpentane-1,1-diol is sourced from PubChem (CID 87689978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).