2-[(E)-oct-3-en-2-yl]butanedioic acid

C12H20O4 — CID 137456392

IUPAC2-[(E)-oct-3-en-2-yl]butanedioic acid
SMILESCCCC/C=C/C(C)C(CC(=O)O)C(=O)O
InChIInChI=1S/C12H20O4/c1-3-4-5-6-7-9(2)10(12(15)16)8-11(13)14/h6-7,9-10H,3-5,8H2,1-2H3,(H,13,14)(H,15,16)/b7-6+
InChIKeyGRFDPCHHKQAIJM-VOTSOKGWSA-N
MW228.29 g/mol
LogP2.54
Rot. Bonds8

About 2-[(E)-oct-3-en-2-yl]butanedioic acid

2-[(E)-oct-3-en-2-yl]butanedioic acid (PubChem CID 137456392) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-[(E)-oct-3-en-2-yl]butanedioic acid.

Molecular Properties

Compound Name2-[(E)-oct-3-en-2-yl]butanedioic acid
PubChem CID137456392
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-[(E)-oct-3-en-2-yl]butanedioic acid
SMILESCCCC/C=C/C(C)C(CC(=O)O)C(=O)O
InChIInChI=1S/C12H20O4/c1-3-4-5-6-7-9(2)10(12(15)16)8-11(13)14/h6-7,9-10H,3-5,8H2,1-2H3,(H,13,14)(H,15,16)/b7-6+
InChIKeyGRFDPCHHKQAIJM-VOTSOKGWSA-N
XLogP2.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(Z)-2,3-dimethylnon-4-enoic acid
CID 87090108
(E)-3-hydroxynon-4-enoic acid
CID 55277354
(Z,3R)-3-methyldec-4-enoic acid
CID 162918439
(Z)-3-methyldec-4-enoic acid
CID 131751127
3-methyldec-4-enoic acid
CID 579940
2-tetracos-1-enylbutanedioic acid
CID 123737122
2-tetradec-1-enylbutanedioic acid
CID 3018655
2-[(E)-dec-1-enyl]butanedioic acid
CID 6365755
cerium;2-dodec-1-enylbutanedioic acid
CID 174928288
CID 162317914
CID 162317914
azane;2-[(E)-oct-1-enyl]butanedioic acid
CID 173422131
azane;2-[(E)-dodec-1-enyl]butanedioic acid
CID 173459339

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-oct-3-en-2-yl]butanedioic acid?
The IUPAC name of 2-[(E)-oct-3-en-2-yl]butanedioic acid (CID 137456392) is 2-[(E)-oct-3-en-2-yl]butanedioic acid.
What is the SMILES notation for 2-[(E)-oct-3-en-2-yl]butanedioic acid?
The canonical SMILES for 2-[(E)-oct-3-en-2-yl]butanedioic acid is CCCC/C=C/C(C)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(E)-oct-3-en-2-yl]butanedioic acid?
The InChIKey is GRFDPCHHKQAIJM-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-4-5-6-7-9(2)10(12(15)16)8-11(13)14/h6-7,9-10H,3-5,8H2,1-2H3,(H,13,14)(H,15,16)/b7-6+.
What are the key properties of 2-[(E)-oct-3-en-2-yl]butanedioic acid?
2-[(E)-oct-3-en-2-yl]butanedioic acid has a molecular weight of 228.29 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-oct-3-en-2-yl]butanedioic acid is sourced from PubChem (CID 137456392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).