butanedioic acid;(Z)-but-2-enedioic acid;decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid;pentanedioic acid;2,2,3-trimethylhexanedioic acid;2-undecylpropanedioic acid

C69H118O36 — CID 174786326

IUPACbutanedioic acid;(Z)-but-2-enedioic acid;decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid;pentanedioic acid;2,2,3-trimethylhexanedioic acid;2-undecylpropanedioic acid
SMILESCC(CCC(=O)O)C(C)(C)C(=O)O.CCCCCCCCCCCC(C(=O)O)C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)CCC(=O)O.O=C(O)CCCC(=O)O.O=C(O)CCCCC(=O)O.O=C(O)CCCCCCC(=O)O.O=C(O)CCCCCCCC(=O)O.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/C14H26O4.C10H18O4.2C9H16O4.C8H14O4.C6H10O4.C5H8O4.C4H6O4.C4H4O4/c1-2-3-4-5-6-7-8-9-10-11-12(13(15)16)14(17)18;11-9(12)7-5-3-1-2-4-6-8-10(13)14;1-6(4-5-7(10)11)9(2,3)8(12)13;10-8(11)6-4-2-1-3-5-7-9(12)13;9-7(10)5-3-1-2-4-6-8(11)12;7-5(8)3-1-2-4-6(9)10;6-4(7)2-1-3-5(8)9;2*5-3(6)1-2-4(7)8/h12H,2-11H2,1H3,(H,15,16)(H,17,18);1-8H2,(H,11,12)(H,13,14);6H,4-5H2,1-3H3,(H,10,11)(H,12,13);1-7H2,(H,10,11)(H,12,13);1-6H2,(H,9,10)(H,11,12);1-4H2,(H,7,8)(H,9,10);1-3H2,(H,6,7)(H,8,9);1-2H2,(H,5,6)(H,7,8);1-2H,(H,5,6)(H,7,8)/b;;;;;;;;2-1-
InChIKeyRQBIPFYECHCFBZ-AXMWCUMUSA-N
MW1523.67 g/mol
LogP11.64
Rot. Bonds55

About butanedioic acid;(Z)-but-2-enedioic acid;decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid;pentanedioic acid;2,2,3-trimethylhexanedioic acid;2-undecylpropanedioic acid

butanedioic acid;(Z)-but-2-enedioic acid;decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid;pentanedioic acid;2,2,3-trimethylhexanedioic acid;2-undecylpropanedioic acid (PubChem CID 174786326) has the molecular formula C69H118O36 and a molecular weight of 1523.67 g/mol. Its IUPAC name is butanedioic acid;(Z)-but-2-enedioic acid;decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid;pentanedioic acid;2,2,3-trimethylhexanedioic acid;2-undecylpropanedioic acid.

Molecular Properties

Compound Namebutanedioic acid;(Z)-but-2-enedioic acid;decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid;pentanedioic acid;2,2,3-trimethylhexanedioic acid;2-undecylpropanedioic acid
PubChem CID174786326
Molecular FormulaC69H118O36
Molecular Weight1523.67 g/mol
Exact Mass1522.74
IUPAC Namebutanedioic acid;(Z)-but-2-enedioic acid;decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid;pentanedioic acid;2,2,3-trimethylhexanedioic acid;2-undecylpropanedioic acid
SMILESCC(CCC(=O)O)C(C)(C)C(=O)O.CCCCCCCCCCCC(C(=O)O)C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)CCC(=O)O.O=C(O)CCCC(=O)O.O=C(O)CCCCC(=O)O.O=C(O)CCCCCCC(=O)O.O=C(O)CCCCCCCC(=O)O.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/C14H26O4.C10H18O4.2C9H16O4.C8H14O4.C6H10O4.C5H8O4.C4H6O4.C4H4O4/c1-2-3-4-5-6-7-8-9-10-11-12(13(15)16)14(17)18;11-9(12)7-5-3-1-2-4-6-8-10(13)14;1-6(4-5-7(10)11)9(2,3)8(12)13;10-8(11)6-4-2-1-3-5-7-9(12)13;9-7(10)5-3-1-2-4-6-8(11)12;7-5(8)3-1-2-4-6(9)10;6-4(7)2-1-3-5(8)9;2*5-3(6)1-2-4(7)8/h12H,2-11H2,1H3,(H,15,16)(H,17,18);1-8H2,(H,11,12)(H,13,14);6H,4-5H2,1-3H3,(H,10,11)(H,12,13);1-7H2,(H,10,11)(H,12,13);1-6H2,(H,9,10)(H,11,12);1-4H2,(H,7,8)(H,9,10);1-3H2,(H,6,7)(H,8,9);1-2H2,(H,5,6)(H,7,8);1-2H,(H,5,6)(H,7,8)/b;;;;;;;;2-1-
InChIKeyRQBIPFYECHCFBZ-AXMWCUMUSA-N
XLogP11.64
TPSA671.40 Ų
H-Bond Donors18
H-Bond Acceptors18
Rotatable Bonds55
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001523.67
LogP ≤ 511.64
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butanedioic acid;(Z)-but-2-enedioic acid;decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid;pentanedioic acid;2,2,3-trimethylhexanedioic acid;2-undecylpropanedioic acid with MolForge

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Related Compounds

dodecanedioic acid;2-undecylpropanedioic acid
CID 160978167
2-octylpropanedioic acid;undecanedioic acid
CID 159177053
(Z)-but-2-enedioic acid;hexadecanoic acid
CID 160962830
(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
azane;2,2,3-trimethylhexanedioic acid
CID 175059163
(E)-but-2-enedioic acid;hexanedioic acid;bis(hexane-1,1-diol)
CID 175247790
potassium;(E)-but-2-enedioic acid;hydride;octadecanoic acid
CID 174787387
2-octyltetradecanedioic acid
CID 21327661
2-tetradecyloctadecanedioic acid
CID 57131280
2-octyltridecanedioic acid
CID 4026101

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;(Z)-but-2-enedioic acid;decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid;pentanedioic acid;2,2,3-trimethylhexanedioic acid;2-undecylpropanedioic acid?
The IUPAC name of butanedioic acid;(Z)-but-2-enedioic acid;decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid;pentanedioic acid;2,2,3-trimethylhexanedioic acid;2-undecylpropanedioic acid (CID 174786326) is butanedioic acid;(Z)-but-2-enedioic acid;decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid;pentanedioic acid;2,2,3-trimethylhexanedioic acid;2-undecylpropanedioic acid.
What is the SMILES notation for butanedioic acid;(Z)-but-2-enedioic acid;decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid;pentanedioic acid;2,2,3-trimethylhexanedioic acid;2-undecylpropanedioic acid?
The canonical SMILES for butanedioic acid;(Z)-but-2-enedioic acid;decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid;pentanedioic acid;2,2,3-trimethylhexanedioic acid;2-undecylpropanedioic acid is CC(CCC(=O)O)C(C)(C)C(=O)O.CCCCCCCCCCCC(C(=O)O)C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)CCC(=O)O.O=C(O)CCCC(=O)O.O=C(O)CCCCC(=O)O.O=C(O)CCCCCCC(=O)O.O=C(O)CCCCCCCC(=O)O.O=C(O)CCCCCCCCC(=O)O.
What is the InChIKey of butanedioic acid;(Z)-but-2-enedioic acid;decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid;pentanedioic acid;2,2,3-trimethylhexanedioic acid;2-undecylpropanedioic acid?
The InChIKey is RQBIPFYECHCFBZ-AXMWCUMUSA-N. The full InChI is InChI=1S/C14H26O4.C10H18O4.2C9H16O4.C8H14O4.C6H10O4.C5H8O4.C4H6O4.C4H4O4/c1-2-3-4-5-6-7-8-9-10-11-12(13(15)16)14(17)18;11-9(12)7-5-3-1-2-4-6-8-10(13)14;1-6(4-5-7(10)11)9(2,3)8(12)13;10-8(11)6-4-2-1-3-5-7-9(12)13;9-7(10)5-3-1-2-4-6-8(11)12;7-5(8)3-1-2-4-6(9)10;6-4(7)2-1-3-5(8)9;2*5-3(6)1-2-4(7)8/h12H,2-11H2,1H3,(H,15,16)(H,17,18);1-8H2,(H,11,12)(H,13,14);6H,4-5H2,1-3H3,(H,10,11)(H,12,13);1-7H2,(H,10,11)(H,12,13);1-6H2,(H,9,10)(H,11,12);1-4H2,(H,7,8)(H,9,10);1-3H2,(H,6,7)(H,8,9);1-2H2,(H,5,6)(H,7,8);1-2H,(H,5,6)(H,7,8)/b;;;;;;;;2-1-.
What are the key properties of butanedioic acid;(Z)-but-2-enedioic acid;decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid;pentanedioic acid;2,2,3-trimethylhexanedioic acid;2-undecylpropanedioic acid?
butanedioic acid;(Z)-but-2-enedioic acid;decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid;pentanedioic acid;2,2,3-trimethylhexanedioic acid;2-undecylpropanedioic acid has a molecular weight of 1523.67 g/mol, XLogP of 11.64, 55 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;(Z)-but-2-enedioic acid;decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid;pentanedioic acid;2,2,3-trimethylhexanedioic acid;2-undecylpropanedioic acid is sourced from PubChem (CID 174786326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).