bis((E)-dodec-2-enedioic acid);2-propylidenebutanedioic acid

C31H50O12 — CID 162205900

IUPACbis((E)-dodec-2-enedioic acid);2-propylidenebutanedioic acid
SMILESCCC=C(CC(=O)O)C(=O)O.O=C(O)/C=C/CCCCCCCCC(=O)O.O=C(O)/C=C/CCCCCCCCC(=O)O
InChIInChI=1S/2C12H20O4.C7H10O4/c2*13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16;1-2-3-5(7(10)11)4-6(8)9/h2*7,9H,1-6,8,10H2,(H,13,14)(H,15,16);3H,2,4H2,1H3,(H,8,9)(H,10,11)/b2*9-7+;
InChIKeyZSEKIKINQDHHQW-OMWVKWIASA-N
MW614.73 g/mol
LogP6.55
Rot. Bonds24

About bis((E)-dodec-2-enedioic acid);2-propylidenebutanedioic acid

bis((E)-dodec-2-enedioic acid);2-propylidenebutanedioic acid (PubChem CID 162205900) has the molecular formula C31H50O12 and a molecular weight of 614.73 g/mol. Its IUPAC name is bis((E)-dodec-2-enedioic acid);2-propylidenebutanedioic acid.

Molecular Properties

Compound Namebis((E)-dodec-2-enedioic acid);2-propylidenebutanedioic acid
PubChem CID162205900
Molecular FormulaC31H50O12
Molecular Weight614.73 g/mol
Exact Mass614.33
IUPAC Namebis((E)-dodec-2-enedioic acid);2-propylidenebutanedioic acid
SMILESCCC=C(CC(=O)O)C(=O)O.O=C(O)/C=C/CCCCCCCCC(=O)O.O=C(O)/C=C/CCCCCCCCC(=O)O
InChIInChI=1S/2C12H20O4.C7H10O4/c2*13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16;1-2-3-5(7(10)11)4-6(8)9/h2*7,9H,1-6,8,10H2,(H,13,14)(H,15,16);3H,2,4H2,1H3,(H,8,9)(H,10,11)/b2*9-7+;
InChIKeyZSEKIKINQDHHQW-OMWVKWIASA-N
XLogP6.55
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.73
LogP ≤ 56.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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)-undec-2-enedioic acid
CID 59435158
(33Z)-octatetraconta-2,33-dienedioic acid
CID 87703838
tetradec-2-enoic acid;(Z)-tetradec-9-enoic acid
CID 87262111
hexan-1-ol;non-2-enedioic acid
CID 174499923
(9Z,15E)-15-hydroxyoctadeca-9,15-dienoic acid
CID 131839811
8-methylhexadec-2-enedioic acid
CID 150047920
(E)-undec-7-enoic acid
CID 5312729
(E)-tetracos-20-enoic acid
CID 171117693
icosa-2,17-dienoic acid
CID 173056389
(2Z,4E)-3-(carboxymethyl)docosa-2,4-dienedioic acid
CID 132553091
praseodymium;(Z)-tetradec-9-enoic acid
CID 155169102
acetic acid;(Z)-heptadec-2-enoic acid;hexadecanoic acid;propane-1,2,3-triol
CID 170849508

Frequently Asked Questions

What is the IUPAC name of bis((E)-dodec-2-enedioic acid);2-propylidenebutanedioic acid?
The IUPAC name of bis((E)-dodec-2-enedioic acid);2-propylidenebutanedioic acid (CID 162205900) is bis((E)-dodec-2-enedioic acid);2-propylidenebutanedioic acid.
What is the SMILES notation for bis((E)-dodec-2-enedioic acid);2-propylidenebutanedioic acid?
The canonical SMILES for bis((E)-dodec-2-enedioic acid);2-propylidenebutanedioic acid is CCC=C(CC(=O)O)C(=O)O.O=C(O)/C=C/CCCCCCCCC(=O)O.O=C(O)/C=C/CCCCCCCCC(=O)O.
What is the InChIKey of bis((E)-dodec-2-enedioic acid);2-propylidenebutanedioic acid?
The InChIKey is ZSEKIKINQDHHQW-OMWVKWIASA-N. The full InChI is InChI=1S/2C12H20O4.C7H10O4/c2*13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16;1-2-3-5(7(10)11)4-6(8)9/h2*7,9H,1-6,8,10H2,(H,13,14)(H,15,16);3H,2,4H2,1H3,(H,8,9)(H,10,11)/b2*9-7+;.
What are the key properties of bis((E)-dodec-2-enedioic acid);2-propylidenebutanedioic acid?
bis((E)-dodec-2-enedioic acid);2-propylidenebutanedioic acid has a molecular weight of 614.73 g/mol, XLogP of 6.55, 24 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-dodec-2-enedioic acid);2-propylidenebutanedioic acid is sourced from PubChem (CID 162205900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).