1-O-methyl 6-O-propyl (Z)-2,5-dimethylidenehex-3-enedioate

C12H16O4 — CID 140963717

IUPAC1-O-methyl 6-O-propyl (Z)-2,5-dimethylidenehex-3-enedioate
SMILESC=C(/C=C\C(=C)C(=O)OCCC)C(=O)OC
InChIInChI=1S/C12H16O4/c1-5-8-16-12(14)10(3)7-6-9(2)11(13)15-4/h6-7H,2-3,5,8H2,1,4H3/b7-6-
InChIKeyPVQLGLOOUONLIS-SREVYHEPSA-N
MW224.26 g/mol
LogP1.78
Rot. Bonds6

About 1-O-methyl 6-O-propyl (Z)-2,5-dimethylidenehex-3-enedioate

1-O-methyl 6-O-propyl (Z)-2,5-dimethylidenehex-3-enedioate (PubChem CID 140963717) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 1-O-methyl 6-O-propyl (Z)-2,5-dimethylidenehex-3-enedioate.

Molecular Properties

Compound Name1-O-methyl 6-O-propyl (Z)-2,5-dimethylidenehex-3-enedioate
PubChem CID140963717
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name1-O-methyl 6-O-propyl (Z)-2,5-dimethylidenehex-3-enedioate
SMILESC=C(/C=C\C(=C)C(=O)OCCC)C(=O)OC
InChIInChI=1S/C12H16O4/c1-5-8-16-12(14)10(3)7-6-9(2)11(13)15-4/h6-7H,2-3,5,8H2,1,4H3/b7-6-
InChIKeyPVQLGLOOUONLIS-SREVYHEPSA-N
XLogP1.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-O-ethyl 1-O-methyl 4-methylidenepent-2-enedioate
CID 173366689
methyl 2-methylideneoct-3-enoate
CID 174297773
4-hexoxycarbonylpenta-2,4-dienoic acid
CID 54259097
buta-1,3-diene;4-butoxycarbonylpenta-2,4-dienoic acid
CID 88761421
propyl 2-bromoprop-2-enoate
CID 71576373
azane;propyl 2-methylprop-2-enoate
CID 172812841
propyl 2-silylprop-2-enoate
CID 173152802
ethyl (3Z)-5-hydrazinyl-2-methylidenehexa-3,5-dienoate
CID 143114007
2-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-propyl oxalate
CID 153485149
propyl 2-hydroxy-3-prop-2-enoyloxyprop-2-enoate
CID 141320974
propyl 2-(sulfanylmethyl)prop-2-enoate
CID 87734128
propane;propyl 2-methylprop-2-enoate;yttrium
CID 158346337

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 6-O-propyl (Z)-2,5-dimethylidenehex-3-enedioate?
The IUPAC name of 1-O-methyl 6-O-propyl (Z)-2,5-dimethylidenehex-3-enedioate (CID 140963717) is 1-O-methyl 6-O-propyl (Z)-2,5-dimethylidenehex-3-enedioate.
What is the SMILES notation for 1-O-methyl 6-O-propyl (Z)-2,5-dimethylidenehex-3-enedioate?
The canonical SMILES for 1-O-methyl 6-O-propyl (Z)-2,5-dimethylidenehex-3-enedioate is C=C(/C=C\C(=C)C(=O)OCCC)C(=O)OC.
What is the InChIKey of 1-O-methyl 6-O-propyl (Z)-2,5-dimethylidenehex-3-enedioate?
The InChIKey is PVQLGLOOUONLIS-SREVYHEPSA-N. The full InChI is InChI=1S/C12H16O4/c1-5-8-16-12(14)10(3)7-6-9(2)11(13)15-4/h6-7H,2-3,5,8H2,1,4H3/b7-6-.
What are the key properties of 1-O-methyl 6-O-propyl (Z)-2,5-dimethylidenehex-3-enedioate?
1-O-methyl 6-O-propyl (Z)-2,5-dimethylidenehex-3-enedioate has a molecular weight of 224.26 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 6-O-propyl (Z)-2,5-dimethylidenehex-3-enedioate is sourced from PubChem (CID 140963717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).