2-nonan-5-ylidenebutanedioic acid

C13H22O4 — CID 54018496

IUPAC2-nonan-5-ylidenebutanedioic acid
SMILESCCCCC(CCCC)=C(CC(=O)O)C(=O)O
InChIInChI=1S/C13H22O4/c1-3-5-7-10(8-6-4-2)11(13(16)17)9-12(14)15/h3-9H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyKXGZUQYKCPPYRL-UHFFFAOYSA-N
MW242.31 g/mol
LogP3.22
Rot. Bonds9

About 2-nonan-5-ylidenebutanedioic acid

2-nonan-5-ylidenebutanedioic acid (PubChem CID 54018496) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 2-nonan-5-ylidenebutanedioic acid.

Molecular Properties

Compound Name2-nonan-5-ylidenebutanedioic acid
PubChem CID54018496
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name2-nonan-5-ylidenebutanedioic acid
SMILESCCCCC(CCCC)=C(CC(=O)O)C(=O)O
InChIInChI=1S/C13H22O4/c1-3-5-7-10(8-6-4-2)11(13(16)17)9-12(14)15/h3-9H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyKXGZUQYKCPPYRL-UHFFFAOYSA-N
XLogP3.22
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-aminoethyl)-2-hexyloct-2-enoic acid
CID 154478016
acetic acid;pentanoic acid
CID 87061456
2-[1,7-bis(trimethylsilyloxysilyl)heptan-4-ylidene]butanedioic acid
CID 123386475
2-butyl-3-octylbut-2-enedioic acid
CID 54144234
(2Z)-2-(1-hydroxyethylidene)hexanoic acid
CID 54715870
(Z)-2-butyl-3-methylbut-2-enedioic acid
CID 19039252
2-hydroxy-3-propylhept-2-enoic acid
CID 173086337
3-methylideneheptanoic acid
CID 13159262
2,3-diethylnon-2-enoic acid
CID 150517342
(E)-3-ethyl-2-hexylnon-2-enoic acid
CID 21314370
2-(1,5-disulfopentan-3-ylidene)butanedioic acid
CID 87428095
3-ethyl-2-hexyloctadec-2-enoic acid
CID 87170492

Frequently Asked Questions

What is the IUPAC name of 2-nonan-5-ylidenebutanedioic acid?
The IUPAC name of 2-nonan-5-ylidenebutanedioic acid (CID 54018496) is 2-nonan-5-ylidenebutanedioic acid.
What is the SMILES notation for 2-nonan-5-ylidenebutanedioic acid?
The canonical SMILES for 2-nonan-5-ylidenebutanedioic acid is CCCCC(CCCC)=C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-nonan-5-ylidenebutanedioic acid?
The InChIKey is KXGZUQYKCPPYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-3-5-7-10(8-6-4-2)11(13(16)17)9-12(14)15/h3-9H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-nonan-5-ylidenebutanedioic acid?
2-nonan-5-ylidenebutanedioic acid has a molecular weight of 242.31 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nonan-5-ylidenebutanedioic acid is sourced from PubChem (CID 54018496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).