(Z)-but-2-enedioic acid;2-methylbuta-1,3-diene;2-methylprop-1-ene

C13H20O4 — CID 135378820

IUPAC(Z)-but-2-enedioic acid;2-methylbuta-1,3-diene;2-methylprop-1-ene
SMILESC=C(C)C.C=CC(=C)C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C5H8.C4H4O4.C4H8/c1-4-5(2)3;5-3(6)1-2-4(7)8;1-4(2)3/h4H,1-2H2,3H3;1-2H,(H,5,6)(H,7,8);1H2,2-3H3/b;2-1-;
InChIKeyDLFYMHRAJQMUBQ-FJOGWHKWSA-N
MW240.30 g/mol
LogP3.04
Rot. Bonds3

About (Z)-but-2-enedioic acid;2-methylbuta-1,3-diene;2-methylprop-1-ene

(Z)-but-2-enedioic acid;2-methylbuta-1,3-diene;2-methylprop-1-ene (PubChem CID 135378820) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-methylbuta-1,3-diene;2-methylprop-1-ene.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-methylbuta-1,3-diene;2-methylprop-1-ene
PubChem CID135378820
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(Z)-but-2-enedioic acid;2-methylbuta-1,3-diene;2-methylprop-1-ene
SMILESC=C(C)C.C=CC(=C)C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C5H8.C4H4O4.C4H8/c1-4-5(2)3;5-3(6)1-2-4(7)8;1-4(2)3/h4H,1-2H2,3H3;1-2H,(H,5,6)(H,7,8);1H2,2-3H3/b;2-1-;
InChIKeyDLFYMHRAJQMUBQ-FJOGWHKWSA-N
XLogP3.04
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enedioic acid;bis(2-methylprop-1-ene)
CID 22055121
acetic acid;2-methylbuta-1,3-diene
CID 162329319
acetic acid;(Z)-but-2-enedioic acid;chloroethene
CID 174808620
acetic acid;2-methylprop-1-ene
CID 139328555
but-1-ene;(Z)-but-2-enedioic acid
CID 88615133
calcium;(Z)-but-2-enedioic acid;hydride;prop-2-enoic acid
CID 175078165
(E)-but-2-enedioic acid;formaldehyde
CID 88669172
acetic acid;2-chlorobuta-1,3-diene
CID 87071838
calcium;(Z)-but-2-enedioic acid;hydride;prop-1-ene
CID 174748492
(E)-but-2-enedioic acid;bis(prop-2-enamide)
CID 174486648
(Z)-but-2-enedioic acid;ethenesulfonic acid;3-methylbut-3-en-2-one;prop-2-enoic acid
CID 162245902
2-methylhexa-1,3-diene;prop-2-enoic acid
CID 161153984

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2-methylbuta-1,3-diene;2-methylprop-1-ene?
The IUPAC name of (Z)-but-2-enedioic acid;2-methylbuta-1,3-diene;2-methylprop-1-ene (CID 135378820) is (Z)-but-2-enedioic acid;2-methylbuta-1,3-diene;2-methylprop-1-ene.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-methylbuta-1,3-diene;2-methylprop-1-ene?
The canonical SMILES for (Z)-but-2-enedioic acid;2-methylbuta-1,3-diene;2-methylprop-1-ene is C=C(C)C.C=CC(=C)C.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-methylbuta-1,3-diene;2-methylprop-1-ene?
The InChIKey is DLFYMHRAJQMUBQ-FJOGWHKWSA-N. The full InChI is InChI=1S/C5H8.C4H4O4.C4H8/c1-4-5(2)3;5-3(6)1-2-4(7)8;1-4(2)3/h4H,1-2H2,3H3;1-2H,(H,5,6)(H,7,8);1H2,2-3H3/b;2-1-;.
What are the key properties of (Z)-but-2-enedioic acid;2-methylbuta-1,3-diene;2-methylprop-1-ene?
(Z)-but-2-enedioic acid;2-methylbuta-1,3-diene;2-methylprop-1-ene has a molecular weight of 240.30 g/mol, XLogP of 3.04, 3 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;2-methylbuta-1,3-diene;2-methylprop-1-ene is sourced from PubChem (CID 135378820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).