(Z)-2-butylbut-2-enedioic acid;hydrate

C8H14O5 — CID 174840725

IUPAC(Z)-2-butylbut-2-enedioic acid;hydrate
SMILESCCCC/C(=C/C(=O)O)C(=O)O.O
InChIInChI=1S/C8H12O4.H2O/c1-2-3-4-6(8(11)12)5-7(9)10;/h5H,2-4H2,1H3,(H,9,10)(H,11,12);1H2/b6-5-;
InChIKeySKDUCOAAFIVOMJ-YSMBQZINSA-N
MW190.19 g/mol
LogP0.45
Rot. Bonds5

About (Z)-2-butylbut-2-enedioic acid;hydrate

(Z)-2-butylbut-2-enedioic acid;hydrate (PubChem CID 174840725) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is (Z)-2-butylbut-2-enedioic acid;hydrate.

Molecular Properties

Compound Name(Z)-2-butylbut-2-enedioic acid;hydrate
PubChem CID174840725
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name(Z)-2-butylbut-2-enedioic acid;hydrate
SMILESCCCC/C(=C/C(=O)O)C(=O)O.O
InChIInChI=1S/C8H12O4.H2O/c1-2-3-4-6(8(11)12)5-7(9)10;/h5H,2-4H2,1H3,(H,9,10)(H,11,12);1H2/b6-5-;
InChIKeySKDUCOAAFIVOMJ-YSMBQZINSA-N
XLogP0.45
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-decylbut-2-enedioic acid
CID 18386424
sodium;(Z)-2-hexadecylbut-2-enedioic acid;hydride
CID 173462321
sodium;ethanol;hydride;(E)-2-octadecylbut-2-enedioic acid
CID 174786608
CID 173220131
CID 173220131
sodium;hydride;(E)-2-octadecylbut-2-enedioic acid;sulfuric acid
CID 174945087
(Z)-4-butoxy-4-oxobut-2-enoic acid;(Z)-2-butylbut-2-enedioic acid
CID 159117399
2-(hydroxymethylidene)hexanoic acid
CID 87593168
(E)-2-(3-trimethylsilylpropyl)but-2-enedioic acid
CID 87533904
(E)-2-(4-methylpentyl)but-2-enedioic acid
CID 88826565
(E)-3-acetyltridec-2-enoic acid
CID 87707693
4-butyl-2-methylhexa-2,4-dienedioic acid
CID 87309665
(Z)-3-sulfanylcarbonylpentadec-2-enoic acid
CID 141134587

Frequently Asked Questions

What is the IUPAC name of (Z)-2-butylbut-2-enedioic acid;hydrate?
The IUPAC name of (Z)-2-butylbut-2-enedioic acid;hydrate (CID 174840725) is (Z)-2-butylbut-2-enedioic acid;hydrate.
What is the SMILES notation for (Z)-2-butylbut-2-enedioic acid;hydrate?
The canonical SMILES for (Z)-2-butylbut-2-enedioic acid;hydrate is CCCC/C(=C/C(=O)O)C(=O)O.O.
What is the InChIKey of (Z)-2-butylbut-2-enedioic acid;hydrate?
The InChIKey is SKDUCOAAFIVOMJ-YSMBQZINSA-N. The full InChI is InChI=1S/C8H12O4.H2O/c1-2-3-4-6(8(11)12)5-7(9)10;/h5H,2-4H2,1H3,(H,9,10)(H,11,12);1H2/b6-5-;.
What are the key properties of (Z)-2-butylbut-2-enedioic acid;hydrate?
(Z)-2-butylbut-2-enedioic acid;hydrate has a molecular weight of 190.19 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-butylbut-2-enedioic acid;hydrate is sourced from PubChem (CID 174840725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).