4-hexoxycarbonyl-2-methylhepta-2,4-dienoic acid;methyl 2-methylprop-2-enoate

C20H32O6 — CID 88516553

IUPAC4-hexoxycarbonyl-2-methylhepta-2,4-dienoic acid;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.CCC=C(C=C(C)C(=O)O)C(=O)OCCCCCC
InChIInChI=1S/C15H24O4.C5H8O2/c1-4-6-7-8-10-19-15(18)13(9-5-2)11-12(3)14(16)17;1-4(2)5(6)7-3/h9,11H,4-8,10H2,1-3H3,(H,16,17);1H2,2-3H3
InChIKeyZVQLTCMYNWIDQS-UHFFFAOYSA-N
MW368.47 g/mol
LogP4.21
Rot. Bonds10

About 4-hexoxycarbonyl-2-methylhepta-2,4-dienoic acid;methyl 2-methylprop-2-enoate

4-hexoxycarbonyl-2-methylhepta-2,4-dienoic acid;methyl 2-methylprop-2-enoate (PubChem CID 88516553) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is 4-hexoxycarbonyl-2-methylhepta-2,4-dienoic acid;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-hexoxycarbonyl-2-methylhepta-2,4-dienoic acid;methyl 2-methylprop-2-enoate
PubChem CID88516553
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name4-hexoxycarbonyl-2-methylhepta-2,4-dienoic acid;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.CCC=C(C=C(C)C(=O)O)C(=O)OCCCCCC
InChIInChI=1S/C15H24O4.C5H8O2/c1-4-6-7-8-10-19-15(18)13(9-5-2)11-12(3)14(16)17;1-4(2)5(6)7-3/h9,11H,4-8,10H2,1-3H3,(H,16,17);1H2,2-3H3
InChIKeyZVQLTCMYNWIDQS-UHFFFAOYSA-N
XLogP4.21
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

heptyl 2-methylprop-2-enoate;2-methyldec-2-enoic acid
CID 159623260
dodecyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 18508448
dodecyl 2-methylprop-2-enoate;4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate
CID 88758994
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
2-methylprop-2-enoic acid;octadecyl 2-methylbut-2-enoate
CID 173433253
4-(3-hydroxypropoxycarbonyl)-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate
CID 88625821
butyl prop-2-enoate;methyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate
CID 158889413
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
methane;nonyl 2-methylprop-2-enoate
CID 174847930

Frequently Asked Questions

What is the IUPAC name of 4-hexoxycarbonyl-2-methylhepta-2,4-dienoic acid;methyl 2-methylprop-2-enoate?
The IUPAC name of 4-hexoxycarbonyl-2-methylhepta-2,4-dienoic acid;methyl 2-methylprop-2-enoate (CID 88516553) is 4-hexoxycarbonyl-2-methylhepta-2,4-dienoic acid;methyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-hexoxycarbonyl-2-methylhepta-2,4-dienoic acid;methyl 2-methylprop-2-enoate?
The canonical SMILES for 4-hexoxycarbonyl-2-methylhepta-2,4-dienoic acid;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.CCC=C(C=C(C)C(=O)O)C(=O)OCCCCCC.
What is the InChIKey of 4-hexoxycarbonyl-2-methylhepta-2,4-dienoic acid;methyl 2-methylprop-2-enoate?
The InChIKey is ZVQLTCMYNWIDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4.C5H8O2/c1-4-6-7-8-10-19-15(18)13(9-5-2)11-12(3)14(16)17;1-4(2)5(6)7-3/h9,11H,4-8,10H2,1-3H3,(H,16,17);1H2,2-3H3.
What are the key properties of 4-hexoxycarbonyl-2-methylhepta-2,4-dienoic acid;methyl 2-methylprop-2-enoate?
4-hexoxycarbonyl-2-methylhepta-2,4-dienoic acid;methyl 2-methylprop-2-enoate has a molecular weight of 368.47 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxycarbonyl-2-methylhepta-2,4-dienoic acid;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 88516553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).