2-[(E)-non-1-enyl]propanedioic acid

C12H20O4 — CID 156873732

IUPAC2-[(E)-non-1-enyl]propanedioic acid
SMILESCCCCCCC/C=C/C(C(=O)O)C(=O)O
InChIInChI=1S/C12H20O4/c1-2-3-4-5-6-7-8-9-10(11(13)14)12(15)16/h8-10H,2-7H2,1H3,(H,13,14)(H,15,16)/b9-8+
InChIKeyNDCUYZVTJHXPFI-CMDGGOBGSA-N
MW228.29 g/mol
LogP2.69
Rot. Bonds9

About 2-[(E)-non-1-enyl]propanedioic acid

2-[(E)-non-1-enyl]propanedioic acid (PubChem CID 156873732) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-[(E)-non-1-enyl]propanedioic acid.

Molecular Properties

Compound Name2-[(E)-non-1-enyl]propanedioic acid
PubChem CID156873732
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-[(E)-non-1-enyl]propanedioic acid
SMILESCCCCCCC/C=C/C(C(=O)O)C(=O)O
InChIInChI=1S/C12H20O4/c1-2-3-4-5-6-7-8-9-10(11(13)14)12(15)16/h8-10H,2-7H2,1H3,(H,13,14)(H,15,16)/b9-8+
InChIKeyNDCUYZVTJHXPFI-CMDGGOBGSA-N
XLogP2.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-pentadec-1-enyl]propanedioic acid
CID 156873718
2-[(Z)-oct-1-enyl]propanedioic acid
CID 156873601
2-[(E)-dodec-1-enyl]propanedioic acid
CID 22107420
(E)-2-ethylnon-3-enoic acid
CID 166071468
carbonic acid;(Z)-octadec-9-ene
CID 87599003
2-[(E)-dec-1-enyl]butanedioic acid
CID 6365755
2-tetracos-1-enylbutanedioic acid
CID 123737122
2-tetradec-1-enylbutanedioic acid
CID 3018655
(E)-2-(dimethylamino)icos-3-enoic acid
CID 87586189
(Z,2R)-2-(methoxymethoxy)octadec-3-enoic acid
CID 11057009
2-[(E)-nonadec-2-enyl]propanedioic acid
CID 156873698
2-[(E)-dec-2-enyl]propanedioic acid
CID 156873573

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-non-1-enyl]propanedioic acid?
The IUPAC name of 2-[(E)-non-1-enyl]propanedioic acid (CID 156873732) is 2-[(E)-non-1-enyl]propanedioic acid.
What is the SMILES notation for 2-[(E)-non-1-enyl]propanedioic acid?
The canonical SMILES for 2-[(E)-non-1-enyl]propanedioic acid is CCCCCCC/C=C/C(C(=O)O)C(=O)O.
What is the InChIKey of 2-[(E)-non-1-enyl]propanedioic acid?
The InChIKey is NDCUYZVTJHXPFI-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H20O4/c1-2-3-4-5-6-7-8-9-10(11(13)14)12(15)16/h8-10H,2-7H2,1H3,(H,13,14)(H,15,16)/b9-8+.
What are the key properties of 2-[(E)-non-1-enyl]propanedioic acid?
2-[(E)-non-1-enyl]propanedioic acid has a molecular weight of 228.29 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-non-1-enyl]propanedioic acid is sourced from PubChem (CID 156873732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).