butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid

C14H26O4 — CID 87152048

IUPACbutane;(Z)-4-hexoxy-4-oxobut-2-enoic acid
SMILESCCCC.CCCCCCOC(=O)/C=C\C(=O)O
InChIInChI=1S/C10H16O4.C4H10/c1-2-3-4-5-8-14-10(13)7-6-9(11)12;1-3-4-2/h6-7H,2-5,8H2,1H3,(H,11,12);3-4H2,1-2H3/b7-6-;
InChIKeyHFKSLLRECIJOBE-NAFXZHHSSA-N
MW258.36 g/mol
LogP3.56
Rot. Bonds8

About butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid

butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid (PubChem CID 87152048) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Namebutane;(Z)-4-hexoxy-4-oxobut-2-enoic acid
PubChem CID87152048
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Namebutane;(Z)-4-hexoxy-4-oxobut-2-enoic acid
SMILESCCCC.CCCCCCOC(=O)/C=C\C(=O)O
InChIInChI=1S/C10H16O4.C4H10/c1-2-3-4-5-8-14-10(13)7-6-9(11)12;1-3-4-2/h6-7H,2-5,8H2,1H3,(H,11,12);3-4H2,1-2H3/b7-6-;
InChIKeyHFKSLLRECIJOBE-NAFXZHHSSA-N
XLogP3.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.56
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
tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate)
CID 174523297
4-octadecoxy-4-oxobut-2-enoic acid;dihydrate
CID 158282603
(Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride
CID 87872279
sodium;(E)-4-dodecoxy-4-oxobut-2-enoic acid;hydride
CID 173139004
potassium;hydride;(E)-4-octadecoxy-4-oxobut-2-enoic acid
CID 173069709
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
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 butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid?
The IUPAC name of butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid (CID 87152048) is butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid.
What is the SMILES notation for butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid?
The canonical SMILES for butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid is CCCC.CCCCCCOC(=O)/C=C\C(=O)O.
What is the InChIKey of butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid?
The InChIKey is HFKSLLRECIJOBE-NAFXZHHSSA-N. The full InChI is InChI=1S/C10H16O4.C4H10/c1-2-3-4-5-8-14-10(13)7-6-9(11)12;1-3-4-2/h6-7H,2-5,8H2,1H3,(H,11,12);3-4H2,1-2H3/b7-6-;.
What are the key properties of butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid?
butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid has a molecular weight of 258.36 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 87152048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).