1-O-benzyl 4-O-[(2E)-2-ethenylpenta-2,4-dienyl] butanedioate;butanoic acid;2,2,4-trimethylpent-4-enoic acid

C30H42O8 — CID 142284295

IUPAC1-O-benzyl 4-O-[(2E)-2-ethenylpenta-2,4-dienyl] butanedioate;butanoic acid;2,2,4-trimethylpent-4-enoic acid
SMILESC=C(C)CC(C)(C)C(=O)O.C=C/C=C(\C=C)COC(=O)CCC(=O)OCc1ccccc1.CCCC(=O)O
InChIInChI=1S/C18H20O4.C8H14O2.C4H8O2/c1-3-8-15(4-2)13-21-17(19)11-12-18(20)22-14-16-9-6-5-7-10-16;1-6(2)5-8(3,4)7(9)10;1-2-3-4(5)6/h3-10H,1-2,11-14H2;1,5H2,2-4H3,(H,9,10);2-3H2,1H3,(H,5,6)/b15-8+;;
InChIKeyBOAAPRUMZMQNRP-OLIKVXRNSA-N
MW530.66 g/mol
LogP6.29
Rot. Bonds14

About 1-O-benzyl 4-O-[(2E)-2-ethenylpenta-2,4-dienyl] butanedioate;butanoic acid;2,2,4-trimethylpent-4-enoic acid

1-O-benzyl 4-O-[(2E)-2-ethenylpenta-2,4-dienyl] butanedioate;butanoic acid;2,2,4-trimethylpent-4-enoic acid (PubChem CID 142284295) has the molecular formula C30H42O8 and a molecular weight of 530.66 g/mol. Its IUPAC name is 1-O-benzyl 4-O-[(2E)-2-ethenylpenta-2,4-dienyl] butanedioate;butanoic acid;2,2,4-trimethylpent-4-enoic acid.

Molecular Properties

Compound Name1-O-benzyl 4-O-[(2E)-2-ethenylpenta-2,4-dienyl] butanedioate;butanoic acid;2,2,4-trimethylpent-4-enoic acid
PubChem CID142284295
Molecular FormulaC30H42O8
Molecular Weight530.66 g/mol
Exact Mass530.29
IUPAC Name1-O-benzyl 4-O-[(2E)-2-ethenylpenta-2,4-dienyl] butanedioate;butanoic acid;2,2,4-trimethylpent-4-enoic acid
SMILESC=C(C)CC(C)(C)C(=O)O.C=C/C=C(\C=C)COC(=O)CCC(=O)OCc1ccccc1.CCCC(=O)O
InChIInChI=1S/C18H20O4.C8H14O2.C4H8O2/c1-3-8-15(4-2)13-21-17(19)11-12-18(20)22-14-16-9-6-5-7-10-16;1-6(2)5-8(3,4)7(9)10;1-2-3-4(5)6/h3-10H,1-2,11-14H2;1,5H2,2-4H3,(H,9,10);2-3H2,1H3,(H,5,6)/b15-8+;;
InChIKeyBOAAPRUMZMQNRP-OLIKVXRNSA-N
XLogP6.29
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.66
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 3-O-[(2E)-2-ethenylpenta-2,4-dienyl] propanedioate
CID 143213528
benzyl N-[(3Z)-3-ethenylhexa-3,5-dienyl]-N-ethylcarbamate
CID 143447868
benzyl butanoate;propanoic acid
CID 175271849
benzyl 4-oxoheptanoate
CID 172815327
benzyl pent-4-enoate;pent-4-enoic acid
CID 160968601
benzyl 3,3-dimethylpent-4-enoate
CID 13236797
benzyl butanoate isocyanate
CID 22617239
benzyl butanoate;butyl acetate;ethyl acetate;2-ethyl-2-methylbutanoic acid
CID 175760727
dibenzyl 4-oxoheptanedioate
CID 14639376
[(2E)-2-ethenylpenta-2,4-dienyl] 2-bromo-2-phenylacetate
CID 144668976
benzyl 4-(methylideneamino)-4-oxobutanoate
CID 145216142
benzyl 3,3,4-trimethylpentanoate
CID 162413973

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-[(2E)-2-ethenylpenta-2,4-dienyl] butanedioate;butanoic acid;2,2,4-trimethylpent-4-enoic acid?
The IUPAC name of 1-O-benzyl 4-O-[(2E)-2-ethenylpenta-2,4-dienyl] butanedioate;butanoic acid;2,2,4-trimethylpent-4-enoic acid (CID 142284295) is 1-O-benzyl 4-O-[(2E)-2-ethenylpenta-2,4-dienyl] butanedioate;butanoic acid;2,2,4-trimethylpent-4-enoic acid.
What is the SMILES notation for 1-O-benzyl 4-O-[(2E)-2-ethenylpenta-2,4-dienyl] butanedioate;butanoic acid;2,2,4-trimethylpent-4-enoic acid?
The canonical SMILES for 1-O-benzyl 4-O-[(2E)-2-ethenylpenta-2,4-dienyl] butanedioate;butanoic acid;2,2,4-trimethylpent-4-enoic acid is C=C(C)CC(C)(C)C(=O)O.C=C/C=C(\C=C)COC(=O)CCC(=O)OCc1ccccc1.CCCC(=O)O.
What is the InChIKey of 1-O-benzyl 4-O-[(2E)-2-ethenylpenta-2,4-dienyl] butanedioate;butanoic acid;2,2,4-trimethylpent-4-enoic acid?
The InChIKey is BOAAPRUMZMQNRP-OLIKVXRNSA-N. The full InChI is InChI=1S/C18H20O4.C8H14O2.C4H8O2/c1-3-8-15(4-2)13-21-17(19)11-12-18(20)22-14-16-9-6-5-7-10-16;1-6(2)5-8(3,4)7(9)10;1-2-3-4(5)6/h3-10H,1-2,11-14H2;1,5H2,2-4H3,(H,9,10);2-3H2,1H3,(H,5,6)/b15-8+;;.
What are the key properties of 1-O-benzyl 4-O-[(2E)-2-ethenylpenta-2,4-dienyl] butanedioate;butanoic acid;2,2,4-trimethylpent-4-enoic acid?
1-O-benzyl 4-O-[(2E)-2-ethenylpenta-2,4-dienyl] butanedioate;butanoic acid;2,2,4-trimethylpent-4-enoic acid has a molecular weight of 530.66 g/mol, XLogP of 6.29, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-[(2E)-2-ethenylpenta-2,4-dienyl] butanedioate;butanoic acid;2,2,4-trimethylpent-4-enoic acid is sourced from PubChem (CID 142284295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).