butane-1,1-diol;2-dodec-1-enylbutanedioic acid

C20H38O6 — CID 174804232

IUPACbutane-1,1-diol;2-dodec-1-enylbutanedioic acid
SMILESCCCC(O)O.CCCCCCCCCCC=CC(CC(=O)O)C(=O)O
InChIInChI=1S/C16H28O4.C4H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18;1-2-3-4(5)6/h11-12,14H,2-10,13H2,1H3,(H,17,18)(H,19,20);4-6H,2-3H2,1H3
InChIKeyUWTNTOBBOPESQR-UHFFFAOYSA-N
MW374.52 g/mol
LogP4.35
Rot. Bonds15

About butane-1,1-diol;2-dodec-1-enylbutanedioic acid

butane-1,1-diol;2-dodec-1-enylbutanedioic acid (PubChem CID 174804232) has the molecular formula C20H38O6 and a molecular weight of 374.52 g/mol. Its IUPAC name is butane-1,1-diol;2-dodec-1-enylbutanedioic acid.

Molecular Properties

Compound Namebutane-1,1-diol;2-dodec-1-enylbutanedioic acid
PubChem CID174804232
Molecular FormulaC20H38O6
Molecular Weight374.52 g/mol
Exact Mass374.27
IUPAC Namebutane-1,1-diol;2-dodec-1-enylbutanedioic acid
SMILESCCCC(O)O.CCCCCCCCCCC=CC(CC(=O)O)C(=O)O
InChIInChI=1S/C16H28O4.C4H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18;1-2-3-4(5)6/h11-12,14H,2-10,13H2,1H3,(H,17,18)(H,19,20);4-6H,2-3H2,1H3
InChIKeyUWTNTOBBOPESQR-UHFFFAOYSA-N
XLogP4.35
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-tetradec-1-enylbutanedioic acid
CID 3018655
2-tetracos-1-enylbutanedioic acid
CID 123737122
2-[(E)-dec-1-enyl]butanedioic acid
CID 6365755
CID 162317914
CID 162317914
azane;2-[(E)-oct-1-enyl]butanedioic acid
CID 173422131
cerium;2-dodec-1-enylbutanedioic acid
CID 174928288
azane;2-[(E)-dodec-1-enyl]butanedioic acid
CID 173459339
sodium;2-[(E)-dodec-1-enyl]butanedioic acid;hydride
CID 173295475
ethanol;2-oct-1-enylbutanedioic acid
CID 175445551
(E)-2-(2-oxopropyl)tetradec-3-enoic acid
CID 134266543
bis(2-[bis(2-hydroxyethyl)amino]ethanol);2-[(E)-dodec-1-enyl]butanedioic acid
CID 6455059
2-[(E)-henicos-1-enyl]pentanedioic acid
CID 22912638

Frequently Asked Questions

What is the IUPAC name of butane-1,1-diol;2-dodec-1-enylbutanedioic acid?
The IUPAC name of butane-1,1-diol;2-dodec-1-enylbutanedioic acid (CID 174804232) is butane-1,1-diol;2-dodec-1-enylbutanedioic acid.
What is the SMILES notation for butane-1,1-diol;2-dodec-1-enylbutanedioic acid?
The canonical SMILES for butane-1,1-diol;2-dodec-1-enylbutanedioic acid is CCCC(O)O.CCCCCCCCCCC=CC(CC(=O)O)C(=O)O.
What is the InChIKey of butane-1,1-diol;2-dodec-1-enylbutanedioic acid?
The InChIKey is UWTNTOBBOPESQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4.C4H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18;1-2-3-4(5)6/h11-12,14H,2-10,13H2,1H3,(H,17,18)(H,19,20);4-6H,2-3H2,1H3.
What are the key properties of butane-1,1-diol;2-dodec-1-enylbutanedioic acid?
butane-1,1-diol;2-dodec-1-enylbutanedioic acid has a molecular weight of 374.52 g/mol, XLogP of 4.35, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,1-diol;2-dodec-1-enylbutanedioic acid is sourced from PubChem (CID 174804232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).