acetic acid;butane-1,1-diol;2-propan-2-yloxypropane

C12H28O5 — CID 174636882

IUPACacetic acid;butane-1,1-diol;2-propan-2-yloxypropane
SMILESCC(=O)O.CC(C)OC(C)C.CCCC(O)O
InChIInChI=1S/C6H14O.C4H10O2.C2H4O2/c1-5(2)7-6(3)4;1-2-3-4(5)6;1-2(3)4/h5-6H,1-4H3;4-6H,2-3H2,1H3;1H3,(H,3,4)
InChIKeyHKBZOOSSGUXDKC-UHFFFAOYSA-N
MW252.35 g/mol
LogP2.01
Rot. Bonds4

About acetic acid;butane-1,1-diol;2-propan-2-yloxypropane

acetic acid;butane-1,1-diol;2-propan-2-yloxypropane (PubChem CID 174636882) has the molecular formula C12H28O5 and a molecular weight of 252.35 g/mol. Its IUPAC name is acetic acid;butane-1,1-diol;2-propan-2-yloxypropane.

Molecular Properties

Compound Nameacetic acid;butane-1,1-diol;2-propan-2-yloxypropane
PubChem CID174636882
Molecular FormulaC12H28O5
Molecular Weight252.35 g/mol
Exact Mass252.19
IUPAC Nameacetic acid;butane-1,1-diol;2-propan-2-yloxypropane
SMILESCC(=O)O.CC(C)OC(C)C.CCCC(O)O
InChIInChI=1S/C6H14O.C4H10O2.C2H4O2/c1-5(2)7-6(3)4;1-2-3-4(5)6;1-2(3)4/h5-6H,1-4H3;4-6H,2-3H2,1H3;1H3,(H,3,4)
InChIKeyHKBZOOSSGUXDKC-UHFFFAOYSA-N
XLogP2.01
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butane-1,1-diol;carbonic acid
CID 88634618
bis(butane-1,1-diol);oxalic acid
CID 158734382
butane-1,1-diol;oxotin
CID 175410549
butanedioic acid;butane-1,1-diol;2-hydroxypropanoic acid
CID 175297548
butane-1,1-diol;hydrate
CID 87459661
bis(butane-1,1-diol);dihydrochloride
CID 173010024
carbonic acid;2-propan-2-yloxypropane
CID 158018053
butane;butane-1,1-diol
CID 87427051
butane-1,1-diol;bis(2-methyl-3-sulfanylpropanoic acid)
CID 87142167
tetrakis(butane-1,1-diol);titanium;dihydrate
CID 168793685
butane-1,1-diol;2-methylprop-2-enoic acid;phosphoric acid
CID 174683889
butane-1,1-diol;ethyl acetate;1-propoxypropane
CID 87071241

Frequently Asked Questions

What is the IUPAC name of acetic acid;butane-1,1-diol;2-propan-2-yloxypropane?
The IUPAC name of acetic acid;butane-1,1-diol;2-propan-2-yloxypropane (CID 174636882) is acetic acid;butane-1,1-diol;2-propan-2-yloxypropane.
What is the SMILES notation for acetic acid;butane-1,1-diol;2-propan-2-yloxypropane?
The canonical SMILES for acetic acid;butane-1,1-diol;2-propan-2-yloxypropane is CC(=O)O.CC(C)OC(C)C.CCCC(O)O.
What is the InChIKey of acetic acid;butane-1,1-diol;2-propan-2-yloxypropane?
The InChIKey is HKBZOOSSGUXDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O.C4H10O2.C2H4O2/c1-5(2)7-6(3)4;1-2-3-4(5)6;1-2(3)4/h5-6H,1-4H3;4-6H,2-3H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;butane-1,1-diol;2-propan-2-yloxypropane?
acetic acid;butane-1,1-diol;2-propan-2-yloxypropane has a molecular weight of 252.35 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;butane-1,1-diol;2-propan-2-yloxypropane is sourced from PubChem (CID 174636882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).