(Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid

C10H12O4 — CID 142315455

IUPAC(Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid
SMILESC=C/C(C(=O)O)=C(\C=C/CC)C(=O)O
InChIInChI=1S/C10H12O4/c1-3-5-6-8(10(13)14)7(4-2)9(11)12/h4-6H,2-3H2,1H3,(H,11,12)(H,13,14)/b6-5-,8-7-
InChIKeyCSPLOUMMHNATHC-ISTTXYCBSA-N
MW196.20 g/mol
LogP1.60
Rot. Bonds5

About (Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid

(Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid (PubChem CID 142315455) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid
PubChem CID142315455
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid
SMILESC=C/C(C(=O)O)=C(\C=C/CC)C(=O)O
InChIInChI=1S/C10H12O4/c1-3-5-6-8(10(13)14)7(4-2)9(11)12/h4-6H,2-3H2,1H3,(H,11,12)(H,13,14)/b6-5-,8-7-
InChIKeyCSPLOUMMHNATHC-ISTTXYCBSA-N
XLogP1.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.60
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

(Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid;ethane
CID 142315454
2-butan-2-ylidenehex-3-enoic acid
CID 123237351
2-methylhexa-1,3-diene;prop-2-enoic acid
CID 161153984
(Z)-3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enoic acid
CID 168936695
(E)-pent-2-enoic acid
CID 638122
(2Z)-3-acetyl-2-ethenylpenta-2,4-dienoic acid;ethane
CID 166529306
pent-2-enoic acid;hydrochloride
CID 156883966
ethane;ethene;(3Z,5Z)-3-ethenyl-2,4-dimethylocta-1,3,5-triene
CID 145061785
(Z)-2-methyliminohex-3-enoic acid
CID 143547971
(E)-pent-2-enoic acid;pent-4-enoic acid
CID 118691539
acetic acid;(Z)-hex-3-ene
CID 87142970
but-1-ene;(Z)-but-2-enedioic acid
CID 88615133

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid?
The IUPAC name of (Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid (CID 142315455) is (Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid.
What is the SMILES notation for (Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid?
The canonical SMILES for (Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid is C=C/C(C(=O)O)=C(\C=C/CC)C(=O)O.
What is the InChIKey of (Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid?
The InChIKey is CSPLOUMMHNATHC-ISTTXYCBSA-N. The full InChI is InChI=1S/C10H12O4/c1-3-5-6-8(10(13)14)7(4-2)9(11)12/h4-6H,2-3H2,1H3,(H,11,12)(H,13,14)/b6-5-,8-7-.
What are the key properties of (Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid?
(Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid has a molecular weight of 196.20 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid is sourced from PubChem (CID 142315455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).