(Z)-but-2-enedioic acid;hexadecanoic acid

C20H36O6 — CID 160962830

IUPAC(Z)-but-2-enedioic acid;hexadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H32O2.C4H4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;5-3(6)1-2-4(7)8/h2-15H2,1H3,(H,17,18);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySXFNTXIXCQYENR-BTJKTKAUSA-N
MW372.50 g/mol
LogP5.26
Rot. Bonds16

About (Z)-but-2-enedioic acid;hexadecanoic acid

(Z)-but-2-enedioic acid;hexadecanoic acid (PubChem CID 160962830) has the molecular formula C20H36O6 and a molecular weight of 372.50 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;hexadecanoic acid.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;hexadecanoic acid
PubChem CID160962830
Molecular FormulaC20H36O6
Molecular Weight372.50 g/mol
Exact Mass372.25
IUPAC Name(Z)-but-2-enedioic acid;hexadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H32O2.C4H4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;5-3(6)1-2-4(7)8/h2-15H2,1H3,(H,17,18);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySXFNTXIXCQYENR-BTJKTKAUSA-N
XLogP5.26
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.50
LogP ≤ 55.26
H-Bond Donors ≤ 53
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;docosanoic acid
CID 175696241
but-2-enedioic acid;decanoic acid
CID 173319986
(Z)-but-2-enedioic acid;decanoic acid
CID 172806359
potassium;(E)-but-2-enedioic acid;hydride;octadecanoic acid
CID 174787387
hexadecanoic acid;pentanedioic acid
CID 159789250
acetic acid;decanoic acid
CID 159015360
CID 131882435
CID 131882435
pentacosanoic acid
CID 10468
henicosane;tetracontanoic acid
CID 175935348
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tricosanoic acid
CID 175935357

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;hexadecanoic acid?
The IUPAC name of (Z)-but-2-enedioic acid;hexadecanoic acid (CID 160962830) is (Z)-but-2-enedioic acid;hexadecanoic acid.
What is the SMILES notation for (Z)-but-2-enedioic acid;hexadecanoic acid?
The canonical SMILES for (Z)-but-2-enedioic acid;hexadecanoic acid is CCCCCCCCCCCCCCCC(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;hexadecanoic acid?
The InChIKey is SXFNTXIXCQYENR-BTJKTKAUSA-N. The full InChI is InChI=1S/C16H32O2.C4H4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;5-3(6)1-2-4(7)8/h2-15H2,1H3,(H,17,18);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;hexadecanoic acid?
(Z)-but-2-enedioic acid;hexadecanoic acid has a molecular weight of 372.50 g/mol, XLogP of 5.26, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;hexadecanoic acid is sourced from PubChem (CID 160962830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).