(Z)-but-2-enedioic acid;hepta-1,3,5-triene

C11H14O4 — CID 162332753

IUPAC(Z)-but-2-enedioic acid;hepta-1,3,5-triene
SMILESC=CC=CC=CC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C7H10.C4H4O4/c1-3-5-7-6-4-2;5-3(6)1-2-4(7)8/h3-7H,1H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyWTLFMLPHRKCCEQ-BTJKTKAUSA-N
MW210.23 g/mol
LogP2.02
Rot. Bonds4

About (Z)-but-2-enedioic acid;hepta-1,3,5-triene

(Z)-but-2-enedioic acid;hepta-1,3,5-triene (PubChem CID 162332753) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;hepta-1,3,5-triene.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;hepta-1,3,5-triene
PubChem CID162332753
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name(Z)-but-2-enedioic acid;hepta-1,3,5-triene
SMILESC=CC=CC=CC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C7H10.C4H4O4/c1-3-5-7-6-4-2;5-3(6)1-2-4(7)8/h3-7H,1H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyWTLFMLPHRKCCEQ-BTJKTKAUSA-N
XLogP2.02
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-hexa-2,4-dienoic acid;(3E)-penta-1,3-diene
CID 158184372
buta-1,3-diene;hexa-2,4-dienoic acid
CID 88763418
hexa-2,4-dienoic acid;prop-1-ene
CID 158512796
heptaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontaene
CID 91440201
hendecahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109-pentapentacontaene
CID 90980447
(3Z,5Z,7Z)-nona-1,3,5,7-tetraene
CID 142107370
pentahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103-dopentacontaene
CID 90936747
pentahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-dotriacontaene
CID 90694623
(3E,5E,7E)-nona-1,3,5,7-tetraene
CID 15570287
pentacosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123-dohexacontaene
CID 91034830
(2E,4E)-hexa-2,4-dienoic acid;hydrogen peroxide
CID 22237716
(3Z,5Z)-hepta-1,3,5-triene;methane
CID 143380753

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;hepta-1,3,5-triene?
The IUPAC name of (Z)-but-2-enedioic acid;hepta-1,3,5-triene (CID 162332753) is (Z)-but-2-enedioic acid;hepta-1,3,5-triene.
What is the SMILES notation for (Z)-but-2-enedioic acid;hepta-1,3,5-triene?
The canonical SMILES for (Z)-but-2-enedioic acid;hepta-1,3,5-triene is C=CC=CC=CC.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;hepta-1,3,5-triene?
The InChIKey is WTLFMLPHRKCCEQ-BTJKTKAUSA-N. The full InChI is InChI=1S/C7H10.C4H4O4/c1-3-5-7-6-4-2;5-3(6)1-2-4(7)8/h3-7H,1H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;hepta-1,3,5-triene?
(Z)-but-2-enedioic acid;hepta-1,3,5-triene has a molecular weight of 210.23 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;hepta-1,3,5-triene is sourced from PubChem (CID 162332753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).