2-(3-ethylheptylidene)butanedioic acid

C13H22O4 — CID 54415150

IUPAC2-(3-ethylheptylidene)butanedioic acid
SMILESCCCCC(CC)CC=C(CC(=O)O)C(=O)O
InChIInChI=1S/C13H22O4/c1-3-5-6-10(4-2)7-8-11(13(16)17)9-12(14)15/h8,10H,3-7,9H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyVWWMUYVYHIYPOA-UHFFFAOYSA-N
MW242.31 g/mol
LogP3.08
Rot. Bonds9

About 2-(3-ethylheptylidene)butanedioic acid

2-(3-ethylheptylidene)butanedioic acid (PubChem CID 54415150) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 2-(3-ethylheptylidene)butanedioic acid.

Molecular Properties

Compound Name2-(3-ethylheptylidene)butanedioic acid
PubChem CID54415150
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name2-(3-ethylheptylidene)butanedioic acid
SMILESCCCCC(CC)CC=C(CC(=O)O)C(=O)O
InChIInChI=1S/C13H22O4/c1-3-5-6-10(4-2)7-8-11(13(16)17)9-12(14)15/h8,10H,3-7,9H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyVWWMUYVYHIYPOA-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
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

5-ethyl-2-(hydroxymethyl)non-2-enoic acid
CID 57299484
ethane-1,2-diol;5-ethyl-2-methylnon-2-enoic acid
CID 173238030
5-ethyl-2-methylheptadec-2-enoic acid
CID 123385877
5-ethyl-2-(oxiran-2-ylmethyl)non-2-enoic acid;prop-2-enoic acid
CID 175748796
4-ethyloct-1-ene;hexanedioic acid
CID 175450276
2-(3,3-dihydroxypropylidene)butanedioic acid
CID 54200754
butanedioic acid;2-ethylhexan-1-ol
CID 159770263
2-octadecylidenebutanedioic acid
CID 141239026
azane;2-(2-ethylhexyl)but-2-enedioic acid
CID 173356782
2-ethylhexan-1-ol;3-hydroxyprop-2-enoic acid
CID 174892129
decanedioic acid;bis(2-ethylhexan-1-ol)
CID 161114783
tert-butyl 5-ethyl-2-methylnon-2-enoate
CID 57281876

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylheptylidene)butanedioic acid?
The IUPAC name of 2-(3-ethylheptylidene)butanedioic acid (CID 54415150) is 2-(3-ethylheptylidene)butanedioic acid.
What is the SMILES notation for 2-(3-ethylheptylidene)butanedioic acid?
The canonical SMILES for 2-(3-ethylheptylidene)butanedioic acid is CCCCC(CC)CC=C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(3-ethylheptylidene)butanedioic acid?
The InChIKey is VWWMUYVYHIYPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-3-5-6-10(4-2)7-8-11(13(16)17)9-12(14)15/h8,10H,3-7,9H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-(3-ethylheptylidene)butanedioic acid?
2-(3-ethylheptylidene)butanedioic acid has a molecular weight of 242.31 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylheptylidene)butanedioic acid is sourced from PubChem (CID 54415150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).