dimethyl 2-[(E)-7-methoxycarbonyloxyhept-5-enyl]propanedioate

C14H22O7 — CID 11220370

IUPACdimethyl 2-[(E)-7-methoxycarbonyloxyhept-5-enyl]propanedioate
SMILESCOC(=O)OC/C=C/CCCCC(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H22O7/c1-18-12(15)11(13(16)19-2)9-7-5-4-6-8-10-21-14(17)20-3/h6,8,11H,4-5,7,9-10H2,1-3H3/b8-6+
InChIKeyMLEPNVBTKVHMKQ-SOFGYWHQSA-N
MW302.32 g/mol
LogP1.85
Rot. Bonds9

About dimethyl 2-[(E)-7-methoxycarbonyloxyhept-5-enyl]propanedioate

dimethyl 2-[(E)-7-methoxycarbonyloxyhept-5-enyl]propanedioate (PubChem CID 11220370) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is dimethyl 2-[(E)-7-methoxycarbonyloxyhept-5-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-7-methoxycarbonyloxyhept-5-enyl]propanedioate
PubChem CID11220370
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Namedimethyl 2-[(E)-7-methoxycarbonyloxyhept-5-enyl]propanedioate
SMILESCOC(=O)OC/C=C/CCCCC(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H22O7/c1-18-12(15)11(13(16)19-2)9-7-5-4-6-8-10-21-14(17)20-3/h6,8,11H,4-5,7,9-10H2,1-3H3/b8-6+
InChIKeyMLEPNVBTKVHMKQ-SOFGYWHQSA-N
XLogP1.85
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

methyl (E)-9-methoxycarbonyloxy-3-oxonon-7-enoate
CID 12827974
dimethyl 2-[(E)-6-methoxycarbonyloxyhex-4-enyl]propanedioate
CID 11822315
dimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]propanedioate
CID 12936455
dimethyl 2-[(1S,4R)-4-acetyloxycyclohex-2-en-1-yl]propanedioate
CID 21592023
ditert-butyl 2-[(E)-6-acetyloxy-4-methylhex-4-enyl]propanedioate
CID 102028195
2,6,10-Trimethyl-3-oxo-6,10-dodecadienolide
CID 129689166
3-Acetoxy-3-cyclobut-1-enyl-2-methyl-propionic acid, methyl ester
CID 539620
3,7,11-Trimethyl-oxa-cyclotrideca-7,11-diene-2,4-dione
CID 5367589
1-O-[(2Z)-hexa-2,5-dienyl] 3-O-[(2E)-hexa-2,5-dienyl] 2-heptylpropanedioate
CID 60077388
Bis(pent-2-enyl) 2-heptylpropanedioate
CID 60077397
Diethyl 2-(cyclohex-3-en-1-ylmethyl)propanedioate
CID 69421525
bis[(E)-non-2-enyl] 9-(3-methoxypropanoyloxymethyl)heptadecanedioate
CID 138478553

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-7-methoxycarbonyloxyhept-5-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-7-methoxycarbonyloxyhept-5-enyl]propanedioate (CID 11220370) is dimethyl 2-[(E)-7-methoxycarbonyloxyhept-5-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-7-methoxycarbonyloxyhept-5-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-7-methoxycarbonyloxyhept-5-enyl]propanedioate is COC(=O)OC/C=C/CCCCC(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-7-methoxycarbonyloxyhept-5-enyl]propanedioate?
The InChIKey is MLEPNVBTKVHMKQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H22O7/c1-18-12(15)11(13(16)19-2)9-7-5-4-6-8-10-21-14(17)20-3/h6,8,11H,4-5,7,9-10H2,1-3H3/b8-6+.
What are the key properties of dimethyl 2-[(E)-7-methoxycarbonyloxyhept-5-enyl]propanedioate?
dimethyl 2-[(E)-7-methoxycarbonyloxyhept-5-enyl]propanedioate has a molecular weight of 302.32 g/mol, XLogP of 1.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-7-methoxycarbonyloxyhept-5-enyl]propanedioate is sourced from PubChem (CID 11220370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).