3-O-[(E)-4-(acetyloxymethyl)hex-3-enyl] 1-O-methyl propanedioate

C13H20O6 — CID 56851026

IUPAC3-O-[(E)-4-(acetyloxymethyl)hex-3-enyl] 1-O-methyl propanedioate
SMILESCC/C(=C\CCOC(=O)CC(=O)OC)COC(C)=O
InChIInChI=1S/C13H20O6/c1-4-11(9-19-10(2)14)6-5-7-18-13(16)8-12(15)17-3/h6H,4-5,7-9H2,1-3H3/b11-6+
InChIKeyNERJNSODDDOCRC-IZZDOVSWSA-N
MW272.30 g/mol
LogP1.38
Rot. Bonds8

About 3-O-[(E)-4-(acetyloxymethyl)hex-3-enyl] 1-O-methyl propanedioate

3-O-[(E)-4-(acetyloxymethyl)hex-3-enyl] 1-O-methyl propanedioate (PubChem CID 56851026) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-O-[(E)-4-(acetyloxymethyl)hex-3-enyl] 1-O-methyl propanedioate.

Molecular Properties

Compound Name3-O-[(E)-4-(acetyloxymethyl)hex-3-enyl] 1-O-methyl propanedioate
PubChem CID56851026
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name3-O-[(E)-4-(acetyloxymethyl)hex-3-enyl] 1-O-methyl propanedioate
SMILESCC/C(=C\CCOC(=O)CC(=O)OC)COC(C)=O
InChIInChI=1S/C13H20O6/c1-4-11(9-19-10(2)14)6-5-7-18-13(16)8-12(15)17-3/h6H,4-5,7-9H2,1-3H3/b11-6+
InChIKeyNERJNSODDDOCRC-IZZDOVSWSA-N
XLogP1.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-(2-methylpropylidene)malonate
CID 348767
3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid
CID 46230598
Talarodiolide
CID 146684118
Diethyl 2-propylidenemalonate
CID 572515
(E)-diethyl 3-methylpent-2-enedioate
CID 1715082
Diethyl 3-methylpent-2-enedioate
CID 253122
Diethyl butylidenepropanedioate
CID 276528
Diethyl 2-methyl-2-(2-methylprop-1-enyl)propanedioate
CID 87455198
Bis(2-methylpropyl)(2-methylpropylidene)propanedioate
CID 230461
Tetraethyl prop-1-ene-1,1,3,3-tetracarboxylate
CID 313741
triethyl (E)-prop-2-ene-1,1,3-tricarboxylate
CID 5960955
Diethyl(2,2-dimethylpropylidene)propanedioate
CID 251304

Frequently Asked Questions

What is the IUPAC name of 3-O-[(E)-4-(acetyloxymethyl)hex-3-enyl] 1-O-methyl propanedioate?
The IUPAC name of 3-O-[(E)-4-(acetyloxymethyl)hex-3-enyl] 1-O-methyl propanedioate (CID 56851026) is 3-O-[(E)-4-(acetyloxymethyl)hex-3-enyl] 1-O-methyl propanedioate.
What is the SMILES notation for 3-O-[(E)-4-(acetyloxymethyl)hex-3-enyl] 1-O-methyl propanedioate?
The canonical SMILES for 3-O-[(E)-4-(acetyloxymethyl)hex-3-enyl] 1-O-methyl propanedioate is CC/C(=C\CCOC(=O)CC(=O)OC)COC(C)=O.
What is the InChIKey of 3-O-[(E)-4-(acetyloxymethyl)hex-3-enyl] 1-O-methyl propanedioate?
The InChIKey is NERJNSODDDOCRC-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H20O6/c1-4-11(9-19-10(2)14)6-5-7-18-13(16)8-12(15)17-3/h6H,4-5,7-9H2,1-3H3/b11-6+.
What are the key properties of 3-O-[(E)-4-(acetyloxymethyl)hex-3-enyl] 1-O-methyl propanedioate?
3-O-[(E)-4-(acetyloxymethyl)hex-3-enyl] 1-O-methyl propanedioate has a molecular weight of 272.30 g/mol, XLogP of 1.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[(E)-4-(acetyloxymethyl)hex-3-enyl] 1-O-methyl propanedioate is sourced from PubChem (CID 56851026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).