butane;butane-2,3-dione;1,1-diethoxyethane;(2Z)-3,7-dimethylocta-2,6-dienal;3-methylbutyl acetate

C31H60O7 — CID 173288513

IUPACbutane;butane-2,3-dione;1,1-diethoxyethane;(2Z)-3,7-dimethylocta-2,6-dienal;3-methylbutyl acetate
SMILESCC(=O)C(C)=O.CC(=O)OCCC(C)C.CC(C)=CCC/C(C)=C\C=O.CCCC.CCOC(C)OCC
InChIInChI=1S/C10H16O.C7H14O2.C6H14O2.C4H6O2.C4H10/c1-9(2)5-4-6-10(3)7-8-11;1-6(2)4-5-9-7(3)8;1-4-7-6(3)8-5-2;1-3(5)4(2)6;1-3-4-2/h5,7-8H,4,6H2,1-3H3;6H,4-5H2,1-3H3;6H,4-5H2,1-3H3;1-2H3;3-4H2,1-2H3/b10-7-;;;;
InChIKeyHNWXELDBEUIFDQ-QGCZRFHPSA-N
MW544.81 g/mol
LogP7.85
Rot. Bonds13

About butane;butane-2,3-dione;1,1-diethoxyethane;(2Z)-3,7-dimethylocta-2,6-dienal;3-methylbutyl acetate

butane;butane-2,3-dione;1,1-diethoxyethane;(2Z)-3,7-dimethylocta-2,6-dienal;3-methylbutyl acetate (PubChem CID 173288513) has the molecular formula C31H60O7 and a molecular weight of 544.81 g/mol. Its IUPAC name is butane;butane-2,3-dione;1,1-diethoxyethane;(2Z)-3,7-dimethylocta-2,6-dienal;3-methylbutyl acetate.

Molecular Properties

Compound Namebutane;butane-2,3-dione;1,1-diethoxyethane;(2Z)-3,7-dimethylocta-2,6-dienal;3-methylbutyl acetate
PubChem CID173288513
Molecular FormulaC31H60O7
Molecular Weight544.81 g/mol
Exact Mass544.43
IUPAC Namebutane;butane-2,3-dione;1,1-diethoxyethane;(2Z)-3,7-dimethylocta-2,6-dienal;3-methylbutyl acetate
SMILESCC(=O)C(C)=O.CC(=O)OCCC(C)C.CC(C)=CCC/C(C)=C\C=O.CCCC.CCOC(C)OCC
InChIInChI=1S/C10H16O.C7H14O2.C6H14O2.C4H6O2.C4H10/c1-9(2)5-4-6-10(3)7-8-11;1-6(2)4-5-9-7(3)8;1-4-7-6(3)8-5-2;1-3(5)4(2)6;1-3-4-2/h5,7-8H,4,6H2,1-3H3;6H,4-5H2,1-3H3;6H,4-5H2,1-3H3;1-2H3;3-4H2,1-2H3/b10-7-;;;;
InChIKeyHNWXELDBEUIFDQ-QGCZRFHPSA-N
XLogP7.85
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.81
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;propane-1,2,3-triol
CID 88617273
butane;1-butoxyethylbenzene;bis(1,1-diethoxyethane);(2E)-3,7-dimethylocta-2,6-dienal;3,7-dimethyloct-6-enal;3,7-dimethyloct-6-enyl acetate
CID 173289903
3,7-dimethylocta-2,6-dienal
CID 8843
acetaldehyde;ethyl acetate;3-methylbutyl acetate
CID 160802791
5-ethoxy-3,7,11-trimethyldodeca-2,6,10-trienal
CID 71324889
CID 175955047
CID 175955047
3,7-dimethylocta-2,6-dienal;thiourea
CID 175295951
13-ethoxy-12-(2-ethoxy-4,8,12-trimethyl-14-oxotetradeca-4,8,12-trien-3-yl)oxy-3,7,11-trimethyltetradeca-2,6,10-trienal
CID 173348551
butan-1-ol;3,7-dimethylocta-2,6-dienal
CID 175220199
ethyl 2-hydroxypropanoate;3-methylbutyl acetate
CID 159025256
heptane;3-methylbutyl acetate
CID 89407384
(2E)-3,7-dimethylocta-2,6-dienal;prop-2-enal
CID 87385613

Frequently Asked Questions

What is the IUPAC name of butane;butane-2,3-dione;1,1-diethoxyethane;(2Z)-3,7-dimethylocta-2,6-dienal;3-methylbutyl acetate?
The IUPAC name of butane;butane-2,3-dione;1,1-diethoxyethane;(2Z)-3,7-dimethylocta-2,6-dienal;3-methylbutyl acetate (CID 173288513) is butane;butane-2,3-dione;1,1-diethoxyethane;(2Z)-3,7-dimethylocta-2,6-dienal;3-methylbutyl acetate.
What is the SMILES notation for butane;butane-2,3-dione;1,1-diethoxyethane;(2Z)-3,7-dimethylocta-2,6-dienal;3-methylbutyl acetate?
The canonical SMILES for butane;butane-2,3-dione;1,1-diethoxyethane;(2Z)-3,7-dimethylocta-2,6-dienal;3-methylbutyl acetate is CC(=O)C(C)=O.CC(=O)OCCC(C)C.CC(C)=CCC/C(C)=C\C=O.CCCC.CCOC(C)OCC.
What is the InChIKey of butane;butane-2,3-dione;1,1-diethoxyethane;(2Z)-3,7-dimethylocta-2,6-dienal;3-methylbutyl acetate?
The InChIKey is HNWXELDBEUIFDQ-QGCZRFHPSA-N. The full InChI is InChI=1S/C10H16O.C7H14O2.C6H14O2.C4H6O2.C4H10/c1-9(2)5-4-6-10(3)7-8-11;1-6(2)4-5-9-7(3)8;1-4-7-6(3)8-5-2;1-3(5)4(2)6;1-3-4-2/h5,7-8H,4,6H2,1-3H3;6H,4-5H2,1-3H3;6H,4-5H2,1-3H3;1-2H3;3-4H2,1-2H3/b10-7-;;;;.
What are the key properties of butane;butane-2,3-dione;1,1-diethoxyethane;(2Z)-3,7-dimethylocta-2,6-dienal;3-methylbutyl acetate?
butane;butane-2,3-dione;1,1-diethoxyethane;(2Z)-3,7-dimethylocta-2,6-dienal;3-methylbutyl acetate has a molecular weight of 544.81 g/mol, XLogP of 7.85, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butane;butane-2,3-dione;1,1-diethoxyethane;(2Z)-3,7-dimethylocta-2,6-dienal;3-methylbutyl acetate is sourced from PubChem (CID 173288513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).