(E)-3-[4-[(Z,4Z)-4-ethylidenehept-5-enoyl]oxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid

C23H28O4 — CID 142412515

IUPAC(E)-3-[4-[(Z,4Z)-4-ethylidenehept-5-enoyl]oxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
SMILESC/C=C\C(=C/C)CCC(=O)Oc1ccc(/C=C/C(=O)O)cc1CC=C(C)C
InChIInChI=1S/C23H28O4/c1-5-7-18(6-2)11-15-23(26)27-21-13-9-19(10-14-22(24)25)16-20(21)12-8-17(3)4/h5-10,13-14,16H,11-12,15H2,1-4H3,(H,24,25)/b7-5-,14-10+,18-6+
InChIKeyYYSUPXCDFVHDPN-GOXZWPLASA-N
MW368.47 g/mol
LogP5.50
Rot. Bonds9

About (E)-3-[4-[(Z,4Z)-4-ethylidenehept-5-enoyl]oxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid

(E)-3-[4-[(Z,4Z)-4-ethylidenehept-5-enoyl]oxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid (PubChem CID 142412515) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is (E)-3-[4-[(Z,4Z)-4-ethylidenehept-5-enoyl]oxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(Z,4Z)-4-ethylidenehept-5-enoyl]oxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
PubChem CID142412515
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name(E)-3-[4-[(Z,4Z)-4-ethylidenehept-5-enoyl]oxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
SMILESC/C=C\C(=C/C)CCC(=O)Oc1ccc(/C=C/C(=O)O)cc1CC=C(C)C
InChIInChI=1S/C23H28O4/c1-5-7-18(6-2)11-15-23(26)27-21-13-9-19(10-14-22(24)25)16-20(21)12-8-17(3)4/h5-10,13-14,16H,11-12,15H2,1-4H3,(H,24,25)/b7-5-,14-10+,18-6+
InChIKeyYYSUPXCDFVHDPN-GOXZWPLASA-N
XLogP5.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
CID 58645080
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(3-methylbut-2-enyl)phenyl] (3S)-3-acetyloxybutanoate
CID 163185203
3-[3-[(4R)-4-acetyloxy-3,7-dimethylocta-2,6-dienyl]-4-methoxyphenyl]prop-2-enoic acid
CID 162936681
[4-methyl-2-(3-methylbut-2-enyl)phenyl] hexanoate
CID 142412507
(E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
CID 101244828
(E)-3-[3,4-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]prop-2-enoic acid
CID 171463181
(E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 14484652
[4-iodo-2-(3-methylbut-2-enyl)phenyl] 4-phenylbutanoate
CID 135304570
(E)-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 89265803
benzyl (2S,3R)-2-[[(E)-3-[4-acetyloxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoyl]amino]-3-hydroxybutanoate
CID 164613310
(E)-3-[3,4-di(butanoyloxy)phenyl]prop-2-enoic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;sulfuric acid
CID 159103772
methyl (Z)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate
CID 118706856

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(Z,4Z)-4-ethylidenehept-5-enoyl]oxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(Z,4Z)-4-ethylidenehept-5-enoyl]oxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid (CID 142412515) is (E)-3-[4-[(Z,4Z)-4-ethylidenehept-5-enoyl]oxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(Z,4Z)-4-ethylidenehept-5-enoyl]oxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(Z,4Z)-4-ethylidenehept-5-enoyl]oxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid is C/C=C\C(=C/C)CCC(=O)Oc1ccc(/C=C/C(=O)O)cc1CC=C(C)C.
What is the InChIKey of (E)-3-[4-[(Z,4Z)-4-ethylidenehept-5-enoyl]oxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
The InChIKey is YYSUPXCDFVHDPN-GOXZWPLASA-N. The full InChI is InChI=1S/C23H28O4/c1-5-7-18(6-2)11-15-23(26)27-21-13-9-19(10-14-22(24)25)16-20(21)12-8-17(3)4/h5-10,13-14,16H,11-12,15H2,1-4H3,(H,24,25)/b7-5-,14-10+,18-6+.
What are the key properties of (E)-3-[4-[(Z,4Z)-4-ethylidenehept-5-enoyl]oxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
(E)-3-[4-[(Z,4Z)-4-ethylidenehept-5-enoyl]oxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid has a molecular weight of 368.47 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(Z,4Z)-4-ethylidenehept-5-enoyl]oxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 142412515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).