(E)-4-(6-butoxy-2-oxo-4-phenylhexoxy)-4-oxobut-2-enoic acid

C20H26O6 — CID 157417138

IUPAC(E)-4-(6-butoxy-2-oxo-4-phenylhexoxy)-4-oxobut-2-enoic acid
SMILESCCCCOCCC(CC(=O)COC(=O)/C=C/C(=O)O)c1ccccc1
InChIInChI=1S/C20H26O6/c1-2-3-12-25-13-11-17(16-7-5-4-6-8-16)14-18(21)15-26-20(24)10-9-19(22)23/h4-10,17H,2-3,11-15H2,1H3,(H,22,23)/b10-9+
InChIKeyBOZGDOAAVUKCON-MDZDMXLPSA-N
MW362.42 g/mol
LogP3.12
Rot. Bonds13

About (E)-4-(6-butoxy-2-oxo-4-phenylhexoxy)-4-oxobut-2-enoic acid

(E)-4-(6-butoxy-2-oxo-4-phenylhexoxy)-4-oxobut-2-enoic acid (PubChem CID 157417138) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is (E)-4-(6-butoxy-2-oxo-4-phenylhexoxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(6-butoxy-2-oxo-4-phenylhexoxy)-4-oxobut-2-enoic acid
PubChem CID157417138
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name(E)-4-(6-butoxy-2-oxo-4-phenylhexoxy)-4-oxobut-2-enoic acid
SMILESCCCCOCCC(CC(=O)COC(=O)/C=C/C(=O)O)c1ccccc1
InChIInChI=1S/C20H26O6/c1-2-3-12-25-13-11-17(16-7-5-4-6-8-16)14-18(21)15-26-20(24)10-9-19(22)23/h4-10,17H,2-3,11-15H2,1H3,(H,22,23)/b10-9+
InChIKeyBOZGDOAAVUKCON-MDZDMXLPSA-N
XLogP3.12
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.12
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'}

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Related Compounds

4-butoxy-2-phenylbutan-1-amine
CID 65429103
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
dibutyl but-2-enedioate;styrene
CID 70528436
2-butoxyethyl (2R)-2-amino-2-phenylacetate
CID 61302671
(Z)-4-(2-octadecoxyethoxy)-4-oxobut-2-enoic acid
CID 139634873
4-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobut-2-enoic acid
CID 57356593
4-(2-decoxyethoxy)-4-oxobut-2-enoic acid
CID 154239717
2-butoxyethyl 2-(diethylamino)-2-phenylacetate
CID 75452248
3-phenylheptanamide
CID 91447364
1-O-butyl 4-O-(5-methoxy-3-phenylpentyl) butanedioate
CID 91718798
(3S)-5-butoxy-5-oxo-3-phenylpentanoic acid
CID 45116505
ethyl (Z)-3-methyl-5-phenyldec-2-enoate
CID 101265966

Frequently Asked Questions

What is the IUPAC name of (E)-4-(6-butoxy-2-oxo-4-phenylhexoxy)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(6-butoxy-2-oxo-4-phenylhexoxy)-4-oxobut-2-enoic acid (CID 157417138) is (E)-4-(6-butoxy-2-oxo-4-phenylhexoxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(6-butoxy-2-oxo-4-phenylhexoxy)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(6-butoxy-2-oxo-4-phenylhexoxy)-4-oxobut-2-enoic acid is CCCCOCCC(CC(=O)COC(=O)/C=C/C(=O)O)c1ccccc1.
What is the InChIKey of (E)-4-(6-butoxy-2-oxo-4-phenylhexoxy)-4-oxobut-2-enoic acid?
The InChIKey is BOZGDOAAVUKCON-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H26O6/c1-2-3-12-25-13-11-17(16-7-5-4-6-8-16)14-18(21)15-26-20(24)10-9-19(22)23/h4-10,17H,2-3,11-15H2,1H3,(H,22,23)/b10-9+.
What are the key properties of (E)-4-(6-butoxy-2-oxo-4-phenylhexoxy)-4-oxobut-2-enoic acid?
(E)-4-(6-butoxy-2-oxo-4-phenylhexoxy)-4-oxobut-2-enoic acid has a molecular weight of 362.42 g/mol, XLogP of 3.12, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(6-butoxy-2-oxo-4-phenylhexoxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 157417138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).