(Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride

C14H25ClO4 — CID 87872279

IUPAC(Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride
SMILESCCCCCCCCCCOC(=O)/C=C\C(=O)O.Cl
InChIInChI=1S/C14H24O4.ClH/c1-2-3-4-5-6-7-8-9-12-18-14(17)11-10-13(15)16;/h10-11H,2-9,12H2,1H3,(H,15,16);1H/b11-10-;
InChIKeyPGHNYCVCQWIONE-GMFCBQQYSA-N
MW292.80 g/mol
LogP3.73
Rot. Bonds11

About (Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride

(Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride (PubChem CID 87872279) has the molecular formula C14H25ClO4 and a molecular weight of 292.80 g/mol. Its IUPAC name is (Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride
PubChem CID87872279
Molecular FormulaC14H25ClO4
Molecular Weight292.80 g/mol
Exact Mass292.14
IUPAC Name(Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride
SMILESCCCCCCCCCCOC(=O)/C=C\C(=O)O.Cl
InChIInChI=1S/C14H24O4.ClH/c1-2-3-4-5-6-7-8-9-12-18-14(17)11-10-13(15)16;/h10-11H,2-9,12H2,1H3,(H,15,16);1H/b11-10-;
InChIKeyPGHNYCVCQWIONE-GMFCBQQYSA-N
XLogP3.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.80
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid
CID 87152048
tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate)
CID 174523297
4-octadecoxy-4-oxobut-2-enoic acid;dihydrate
CID 158282603
potassium;hydride;(E)-4-octadecoxy-4-oxobut-2-enoic acid
CID 173069709
sodium;(E)-4-dodecoxy-4-oxobut-2-enoic acid;hydride
CID 173139004
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
diundecyl (Z)-but-2-enedioate
CID 5354455

Frequently Asked Questions

What is the IUPAC name of (Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride?
The IUPAC name of (Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride (CID 87872279) is (Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride.
What is the SMILES notation for (Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride?
The canonical SMILES for (Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride is CCCCCCCCCCOC(=O)/C=C\C(=O)O.Cl.
What is the InChIKey of (Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride?
The InChIKey is PGHNYCVCQWIONE-GMFCBQQYSA-N. The full InChI is InChI=1S/C14H24O4.ClH/c1-2-3-4-5-6-7-8-9-12-18-14(17)11-10-13(15)16;/h10-11H,2-9,12H2,1H3,(H,15,16);1H/b11-10-;.
What are the key properties of (Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride?
(Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride has a molecular weight of 292.80 g/mol, XLogP of 3.73, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride is sourced from PubChem (CID 87872279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).