4-acetylhept-6-enyl 2-(2-hydroxyacetyl)oxypropanoate

C14H22O6 — CID 166570891

IUPAC4-acetylhept-6-enyl 2-(2-hydroxyacetyl)oxypropanoate
SMILESC=CCC(CCCOC(=O)C(C)OC(=O)CO)C(C)=O
InChIInChI=1S/C14H22O6/c1-4-6-12(10(2)16)7-5-8-19-14(18)11(3)20-13(17)9-15/h4,11-12,15H,1,5-9H2,2-3H3
InChIKeyVLSRWUNNNTYCHY-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.02
Rot. Bonds10

About 4-acetylhept-6-enyl 2-(2-hydroxyacetyl)oxypropanoate

4-acetylhept-6-enyl 2-(2-hydroxyacetyl)oxypropanoate (PubChem CID 166570891) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is 4-acetylhept-6-enyl 2-(2-hydroxyacetyl)oxypropanoate.

Molecular Properties

Compound Name4-acetylhept-6-enyl 2-(2-hydroxyacetyl)oxypropanoate
PubChem CID166570891
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name4-acetylhept-6-enyl 2-(2-hydroxyacetyl)oxypropanoate
SMILESC=CCC(CCCOC(=O)C(C)OC(=O)CO)C(C)=O
InChIInChI=1S/C14H22O6/c1-4-6-12(10(2)16)7-5-8-19-14(18)11(3)20-13(17)9-15/h4,11-12,15H,1,5-9H2,2-3H3
InChIKeyVLSRWUNNNTYCHY-UHFFFAOYSA-N
XLogP1.02
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[3-[2-(2-hydroxypropanoyloxy)propanoyloxy]propyl]pent-4-enoate
CID 59538270
3-(3-methoxypropyl)hex-5-en-2-one
CID 59857922
2-(2-hydroxyacetyl)oxypropanoic acid;3-hydroxypropyl 2-(2-hydroxyacetyl)oxypropanoate;methane;propane-1,3-diol
CID 159916580
3-propylhex-5-en-2-one
CID 87772070
oct-7-en-2-yl 2-hydroxyacetate
CID 87314552
2-(3,3-dimethylbutoxy)ethyl 2-(2-hydroxyacetyl)oxypropanoate
CID 176777367
dibutyl 2-prop-2-enylbutanedioate
CID 13194779
[3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate
CID 118909267
3-[3-(1-hydroxybutan-2-ylamino)propyl]hex-5-en-2-one
CID 142168866
(1-butoxy-1-oxopropan-2-yl) tetradecanoate
CID 91553783
3-ethylhex-5-en-2-one
CID 58995117
hexane-1,6-dithiol;[5-[7-[6-[7-[5-[2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylhexylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoate;[5-oxo-5-(4-propan-2-yloxycarbonylhept-6-enoxy)pentyl] 2-(3-hydroxypropyl)pent-4-enoate
CID 159400949

Frequently Asked Questions

What is the IUPAC name of 4-acetylhept-6-enyl 2-(2-hydroxyacetyl)oxypropanoate?
The IUPAC name of 4-acetylhept-6-enyl 2-(2-hydroxyacetyl)oxypropanoate (CID 166570891) is 4-acetylhept-6-enyl 2-(2-hydroxyacetyl)oxypropanoate.
What is the SMILES notation for 4-acetylhept-6-enyl 2-(2-hydroxyacetyl)oxypropanoate?
The canonical SMILES for 4-acetylhept-6-enyl 2-(2-hydroxyacetyl)oxypropanoate is C=CCC(CCCOC(=O)C(C)OC(=O)CO)C(C)=O.
What is the InChIKey of 4-acetylhept-6-enyl 2-(2-hydroxyacetyl)oxypropanoate?
The InChIKey is VLSRWUNNNTYCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c1-4-6-12(10(2)16)7-5-8-19-14(18)11(3)20-13(17)9-15/h4,11-12,15H,1,5-9H2,2-3H3.
What are the key properties of 4-acetylhept-6-enyl 2-(2-hydroxyacetyl)oxypropanoate?
4-acetylhept-6-enyl 2-(2-hydroxyacetyl)oxypropanoate has a molecular weight of 286.32 g/mol, XLogP of 1.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylhept-6-enyl 2-(2-hydroxyacetyl)oxypropanoate is sourced from PubChem (CID 166570891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).