but-2-enedioic acid;undecane

C15H28O4 — CID 157202832

IUPACbut-2-enedioic acid;undecane
SMILESCCCCCCCCCCC.O=C(O)C=CC(=O)O
InChIInChI=1S/C11H24.C4H4O4/c1-3-5-7-9-11-10-8-6-4-2;5-3(6)1-2-4(7)8/h3-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyAQZPKTFPKJSZLA-UHFFFAOYSA-N
MW272.38 g/mol
LogP4.25
Rot. Bonds10

About but-2-enedioic acid;undecane

but-2-enedioic acid;undecane (PubChem CID 157202832) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is but-2-enedioic acid;undecane.

Molecular Properties

Compound Namebut-2-enedioic acid;undecane
PubChem CID157202832
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Namebut-2-enedioic acid;undecane
SMILESCCCCCCCCCCC.O=C(O)C=CC(=O)O
InChIInChI=1S/C11H24.C4H4O4/c1-3-5-7-9-11-10-8-6-4-2;5-3(6)1-2-4(7)8/h3-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyAQZPKTFPKJSZLA-UHFFFAOYSA-N
XLogP4.25
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(E)-but-2-enedioic acid;gold(1+);octadecane
CID 162691149
but-2-enoic acid;tetracosane
CID 159276528
(Z)-but-2-enedioic acid;docosanoic acid
CID 175696241
(Z)-but-2-enedioic acid;hexadecanoic acid
CID 160962830
but-2-enedioic acid;decanoic acid
CID 173319986
(Z)-but-2-enedioic acid;decanoic acid
CID 172806359
acetic acid;decane
CID 172853582
acetic acid;nonane
CID 174272180
potassium;(E)-but-2-enedioic acid;hydride;octadecanoic acid
CID 174787387
undec-2-enoic acid
CID 519180
(E)-4-methylideneoctadec-2-enoic acid
CID 87396066
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;undecane?
The IUPAC name of but-2-enedioic acid;undecane (CID 157202832) is but-2-enedioic acid;undecane.
What is the SMILES notation for but-2-enedioic acid;undecane?
The canonical SMILES for but-2-enedioic acid;undecane is CCCCCCCCCCC.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;undecane?
The InChIKey is AQZPKTFPKJSZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24.C4H4O4/c1-3-5-7-9-11-10-8-6-4-2;5-3(6)1-2-4(7)8/h3-11H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;undecane?
but-2-enedioic acid;undecane has a molecular weight of 272.38 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;undecane is sourced from PubChem (CID 157202832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).