2-butylhepta-2,4,6-trienoic acid;(Z)-4-methoxy-4-oxobut-2-enoic acid

C16H22O6 — CID 88762471

IUPAC2-butylhepta-2,4,6-trienoic acid;(Z)-4-methoxy-4-oxobut-2-enoic acid
SMILESC=CC=CC=C(CCCC)C(=O)O.COC(=O)/C=C\C(=O)O
InChIInChI=1S/C11H16O2.C5H6O4/c1-3-5-7-9-10(11(12)13)8-6-4-2;1-9-5(8)3-2-4(6)7/h3,5,7,9H,1,4,6,8H2,2H3,(H,12,13);2-3H,1H3,(H,6,7)/b;3-2-
InChIKeyOVZMTWKBEDPKLF-AHNKWOMYSA-N
MW310.35 g/mol
LogP2.73
Rot. Bonds8

About 2-butylhepta-2,4,6-trienoic acid;(Z)-4-methoxy-4-oxobut-2-enoic acid

2-butylhepta-2,4,6-trienoic acid;(Z)-4-methoxy-4-oxobut-2-enoic acid (PubChem CID 88762471) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-butylhepta-2,4,6-trienoic acid;(Z)-4-methoxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2-butylhepta-2,4,6-trienoic acid;(Z)-4-methoxy-4-oxobut-2-enoic acid
PubChem CID88762471
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name2-butylhepta-2,4,6-trienoic acid;(Z)-4-methoxy-4-oxobut-2-enoic acid
SMILESC=CC=CC=C(CCCC)C(=O)O.COC(=O)/C=C\C(=O)O
InChIInChI=1S/C11H16O2.C5H6O4/c1-3-5-7-9-10(11(12)13)8-6-4-2;1-9-5(8)3-2-4(6)7/h3,5,7,9H,1,4,6,8H2,2H3,(H,12,13);2-3H,1H3,(H,6,7)/b;3-2-
InChIKeyOVZMTWKBEDPKLF-AHNKWOMYSA-N
XLogP2.73
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.73
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-butylhepta-2,4,6-trienoic acid;(Z)-4-methoxy-4-oxobut-2-enoic acid?
The IUPAC name of 2-butylhepta-2,4,6-trienoic acid;(Z)-4-methoxy-4-oxobut-2-enoic acid (CID 88762471) is 2-butylhepta-2,4,6-trienoic acid;(Z)-4-methoxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 2-butylhepta-2,4,6-trienoic acid;(Z)-4-methoxy-4-oxobut-2-enoic acid?
The canonical SMILES for 2-butylhepta-2,4,6-trienoic acid;(Z)-4-methoxy-4-oxobut-2-enoic acid is C=CC=CC=C(CCCC)C(=O)O.COC(=O)/C=C\C(=O)O.
What is the InChIKey of 2-butylhepta-2,4,6-trienoic acid;(Z)-4-methoxy-4-oxobut-2-enoic acid?
The InChIKey is OVZMTWKBEDPKLF-AHNKWOMYSA-N. The full InChI is InChI=1S/C11H16O2.C5H6O4/c1-3-5-7-9-10(11(12)13)8-6-4-2;1-9-5(8)3-2-4(6)7/h3,5,7,9H,1,4,6,8H2,2H3,(H,12,13);2-3H,1H3,(H,6,7)/b;3-2-.
What are the key properties of 2-butylhepta-2,4,6-trienoic acid;(Z)-4-methoxy-4-oxobut-2-enoic acid?
2-butylhepta-2,4,6-trienoic acid;(Z)-4-methoxy-4-oxobut-2-enoic acid has a molecular weight of 310.35 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylhepta-2,4,6-trienoic acid;(Z)-4-methoxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 88762471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).