dimethyl 2-[(E)-3,7,7-trimethyl-4-oxooct-5-en-2-yl]propanedioate

C16H26O5 — CID 15706690

IUPACdimethyl 2-[(E)-3,7,7-trimethyl-4-oxooct-5-en-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C)C(C)C(=O)/C=C/C(C)(C)C
InChIInChI=1S/C16H26O5/c1-10(12(17)8-9-16(3,4)5)11(2)13(14(18)20-6)15(19)21-7/h8-11,13H,1-7H3/b9-8+
InChIKeyABLHTFAJLXSHEL-CMDGGOBGSA-N
MW298.38 g/mol
LogP2.39
Rot. Bonds6

About dimethyl 2-[(E)-3,7,7-trimethyl-4-oxooct-5-en-2-yl]propanedioate

dimethyl 2-[(E)-3,7,7-trimethyl-4-oxooct-5-en-2-yl]propanedioate (PubChem CID 15706690) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is dimethyl 2-[(E)-3,7,7-trimethyl-4-oxooct-5-en-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-3,7,7-trimethyl-4-oxooct-5-en-2-yl]propanedioate
PubChem CID15706690
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Namedimethyl 2-[(E)-3,7,7-trimethyl-4-oxooct-5-en-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C)C(C)C(=O)/C=C/C(C)(C)C
InChIInChI=1S/C16H26O5/c1-10(12(17)8-9-16(3,4)5)11(2)13(14(18)20-6)15(19)21-7/h8-11,13H,1-7H3/b9-8+
InChIKeyABLHTFAJLXSHEL-CMDGGOBGSA-N
XLogP2.39
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl 2-[(E)-3,7,7-trimethyl-4-oxooct-5-en-2-yl]propanedioate with MolForge

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Related Compounds

tetramethyl 2-methylpropane-1,1,3,3-tetracarboxylate
CID 2192496
trimethyl (2S)-2-methylpent-4-ene-1,1,3-tricarboxylate
CID 132566153
(2R)-4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobutanoic acid
CID 134916986
(3Z,5E)-3-methoxy-7,7-dimethylocta-1,3,5-trien-4-amine
CID 88960998
methyl 2,3,3-trimethyl-4-oxobutanoate
CID 13268643
methyl (2S,3R)-2,3-dimethylpent-4-enoate
CID 13148875
trimethyl (2S,3Z)-2-methylhexa-3,5-diene-1,1,3-tricarboxylate
CID 101333550
(Z)-5,5-dimethylhex-3-en-2-one
CID 59028439
2-[[(E)-4,4-dimethylpent-2-enoyl]amino]propanoic acid
CID 115731134
methyl 2,3,4-trimethyl-5-oxopentanoate
CID 20645031
methyl 2-amino-3,3-dimethylpent-4-enoate
CID 22592920
dimethyl 2-[(2S)-pent-3-en-2-yl]propanedioate
CID 71353603

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-3,7,7-trimethyl-4-oxooct-5-en-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-3,7,7-trimethyl-4-oxooct-5-en-2-yl]propanedioate (CID 15706690) is dimethyl 2-[(E)-3,7,7-trimethyl-4-oxooct-5-en-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-3,7,7-trimethyl-4-oxooct-5-en-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-3,7,7-trimethyl-4-oxooct-5-en-2-yl]propanedioate is COC(=O)C(C(=O)OC)C(C)C(C)C(=O)/C=C/C(C)(C)C.
What is the InChIKey of dimethyl 2-[(E)-3,7,7-trimethyl-4-oxooct-5-en-2-yl]propanedioate?
The InChIKey is ABLHTFAJLXSHEL-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H26O5/c1-10(12(17)8-9-16(3,4)5)11(2)13(14(18)20-6)15(19)21-7/h8-11,13H,1-7H3/b9-8+.
What are the key properties of dimethyl 2-[(E)-3,7,7-trimethyl-4-oxooct-5-en-2-yl]propanedioate?
dimethyl 2-[(E)-3,7,7-trimethyl-4-oxooct-5-en-2-yl]propanedioate has a molecular weight of 298.38 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-3,7,7-trimethyl-4-oxooct-5-en-2-yl]propanedioate is sourced from PubChem (CID 15706690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).