ethanol;2-oct-1-enylbutanedioic acid

C14H26O5 — CID 175445551

IUPACethanol;2-oct-1-enylbutanedioic acid
SMILESCCCCCCC=CC(CC(=O)O)C(=O)O.CCO
InChIInChI=1S/C12H20O4.C2H6O/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14;1-2-3/h7-8,10H,2-6,9H2,1H3,(H,13,14)(H,15,16);3H,2H2,1H3
InChIKeyIRHLMKONVXPHFH-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.69
Rot. Bonds9

About ethanol;2-oct-1-enylbutanedioic acid

ethanol;2-oct-1-enylbutanedioic acid (PubChem CID 175445551) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethanol;2-oct-1-enylbutanedioic acid.

Molecular Properties

Compound Nameethanol;2-oct-1-enylbutanedioic acid
PubChem CID175445551
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Nameethanol;2-oct-1-enylbutanedioic acid
SMILESCCCCCCC=CC(CC(=O)O)C(=O)O.CCO
InChIInChI=1S/C12H20O4.C2H6O/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14;1-2-3/h7-8,10H,2-6,9H2,1H3,(H,13,14)(H,15,16);3H,2H2,1H3
InChIKeyIRHLMKONVXPHFH-UHFFFAOYSA-N
XLogP2.69
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
azane;2-[(E)-oct-1-enyl]butanedioic acid
CID 173422131
CID 162317914
CID 162317914
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
bis(2-[bis(2-hydroxyethyl)amino]ethanol);2-[(E)-dodec-1-enyl]butanedioic acid
CID 6455059
butane-1,1-diol;2-dodec-1-enylbutanedioic acid
CID 174804232
(E)-2-(2-oxopropyl)tetradec-3-enoic acid
CID 134266543
3-sulfanylcarbonyltridec-4-enoic acid
CID 139797986

Frequently Asked Questions

What is the IUPAC name of ethanol;2-oct-1-enylbutanedioic acid?
The IUPAC name of ethanol;2-oct-1-enylbutanedioic acid (CID 175445551) is ethanol;2-oct-1-enylbutanedioic acid.
What is the SMILES notation for ethanol;2-oct-1-enylbutanedioic acid?
The canonical SMILES for ethanol;2-oct-1-enylbutanedioic acid is CCCCCCC=CC(CC(=O)O)C(=O)O.CCO.
What is the InChIKey of ethanol;2-oct-1-enylbutanedioic acid?
The InChIKey is IRHLMKONVXPHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4.C2H6O/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14;1-2-3/h7-8,10H,2-6,9H2,1H3,(H,13,14)(H,15,16);3H,2H2,1H3.
What are the key properties of ethanol;2-oct-1-enylbutanedioic acid?
ethanol;2-oct-1-enylbutanedioic acid has a molecular weight of 274.36 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;2-oct-1-enylbutanedioic acid is sourced from PubChem (CID 175445551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).