dimethyl 2-[(E)-6-ethoxycarbonyloxy-5-methyl-2-methylidenehex-4-enyl]propanedioate

C16H24O7 — CID 11823634

IUPACdimethyl 2-[(E)-6-ethoxycarbonyloxy-5-methyl-2-methylidenehex-4-enyl]propanedioate
SMILESC=C(C/C=C(\C)COC(=O)OCC)CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H24O7/c1-6-22-16(19)23-10-12(3)8-7-11(2)9-13(14(17)20-4)15(18)21-5/h8,13H,2,6-7,9-10H2,1,3-5H3/b12-8+
InChIKeyBZLWOJCQOKXBSI-XYOKQWHBSA-N
MW328.36 g/mol
LogP2.40
Rot. Bonds9

About dimethyl 2-[(E)-6-ethoxycarbonyloxy-5-methyl-2-methylidenehex-4-enyl]propanedioate

dimethyl 2-[(E)-6-ethoxycarbonyloxy-5-methyl-2-methylidenehex-4-enyl]propanedioate (PubChem CID 11823634) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is dimethyl 2-[(E)-6-ethoxycarbonyloxy-5-methyl-2-methylidenehex-4-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-6-ethoxycarbonyloxy-5-methyl-2-methylidenehex-4-enyl]propanedioate
PubChem CID11823634
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Namedimethyl 2-[(E)-6-ethoxycarbonyloxy-5-methyl-2-methylidenehex-4-enyl]propanedioate
SMILESC=C(C/C=C(\C)COC(=O)OCC)CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H24O7/c1-6-22-16(19)23-10-12(3)8-7-11(2)9-13(14(17)20-4)15(18)21-5/h8,13H,2,6-7,9-10H2,1,3-5H3/b12-8+
InChIKeyBZLWOJCQOKXBSI-XYOKQWHBSA-N
XLogP2.40
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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-(5-methyl-2-methylidenehex-4-enyl)propanedioate
CID 11334681
dimethyl 2-[(E)-7-methoxycarbonyloxyhept-5-enyl]propanedioate
CID 11220370
dimethyl 2-[(E)-6-methoxycarbonyloxyhex-4-enyl]propanedioate
CID 11822315
triethyl (E)-2,4-dimethylpent-4-ene-1,1,5-tricarboxylate
CID 15004391
diethyl 2-[(4E)-5,9-dimethyl-2-methylidenedeca-4,8-dienyl]propanedioate
CID 102307777
triethyl (Z)-2,4-dimethylpent-4-ene-1,1,5-tricarboxylate
CID 134905043
diethyl 2-[(4Z)-5,9-dimethyl-2-methylidenedeca-4,8-dienyl]propanedioate
CID 176427799
3,7-Octadiene-1,1,8-tricarboxylic acid, 3,7-dimethyl-, trimethyl ester, (E,E)-
CID 5370005
Diethyl 2-(5-methylhex-4-enyl)propanedioate
CID 10999682
trimethyl (E)-4-methyloct-4-ene-1,1,8-tricarboxylate
CID 14021639
diethyl 2-[(2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienyl]propanedioate
CID 15621808
3-O-tert-butyl 1-O-methyl 2-(3,6-dihydro-2H-pyran-4-ylmethyl)propanedioate
CID 67215719

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-6-ethoxycarbonyloxy-5-methyl-2-methylidenehex-4-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-6-ethoxycarbonyloxy-5-methyl-2-methylidenehex-4-enyl]propanedioate (CID 11823634) is dimethyl 2-[(E)-6-ethoxycarbonyloxy-5-methyl-2-methylidenehex-4-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-6-ethoxycarbonyloxy-5-methyl-2-methylidenehex-4-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-6-ethoxycarbonyloxy-5-methyl-2-methylidenehex-4-enyl]propanedioate is C=C(C/C=C(\C)COC(=O)OCC)CC(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-6-ethoxycarbonyloxy-5-methyl-2-methylidenehex-4-enyl]propanedioate?
The InChIKey is BZLWOJCQOKXBSI-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H24O7/c1-6-22-16(19)23-10-12(3)8-7-11(2)9-13(14(17)20-4)15(18)21-5/h8,13H,2,6-7,9-10H2,1,3-5H3/b12-8+.
What are the key properties of dimethyl 2-[(E)-6-ethoxycarbonyloxy-5-methyl-2-methylidenehex-4-enyl]propanedioate?
dimethyl 2-[(E)-6-ethoxycarbonyloxy-5-methyl-2-methylidenehex-4-enyl]propanedioate has a molecular weight of 328.36 g/mol, XLogP of 2.40, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-6-ethoxycarbonyloxy-5-methyl-2-methylidenehex-4-enyl]propanedioate is sourced from PubChem (CID 11823634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).