2-(ethoxymethylidene)heptanoic acid

C10H18O3 — CID 173058397

IUPAC2-(ethoxymethylidene)heptanoic acid
SMILESCCCCCC(=COCC)C(=O)O
InChIInChI=1S/C10H18O3/c1-3-5-6-7-9(10(11)12)8-13-4-2/h8H,3-7H2,1-2H3,(H,11,12)
InChIKeyLNGDFWDJGKCVAT-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.57
Rot. Bonds7

About 2-(ethoxymethylidene)heptanoic acid

2-(ethoxymethylidene)heptanoic acid (PubChem CID 173058397) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-(ethoxymethylidene)heptanoic acid.

Molecular Properties

Compound Name2-(ethoxymethylidene)heptanoic acid
PubChem CID173058397
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name2-(ethoxymethylidene)heptanoic acid
SMILESCCCCCC(=COCC)C(=O)O
InChIInChI=1S/C10H18O3/c1-3-5-6-7-9(10(11)12)8-13-4-2/h8H,3-7H2,1-2H3,(H,11,12)
InChIKeyLNGDFWDJGKCVAT-UHFFFAOYSA-N
XLogP2.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(hydroxymethylidene)heptanoic acid
CID 23213326
(2Z)-2-ethylideneicosanoic acid
CID 130276561
acetic acid;(2Z)-2-ethylideneheptanoic acid
CID 87790702
acetic acid;2-ethylideneheptanoic acid
CID 161103841
(Z)-2-decylbut-2-enedioic acid
CID 18386424
1-ethoxy-2-methylundec-1-ene
CID 175266518
(E)-2-octyldec-2-enoic acid
CID 87824483
2-octylundec-2-enoic acid
CID 87266721
2-(hydroxymethylidene)hexanoic acid
CID 87593168
CID 173220131
CID 173220131
2-octylpent-2-enedioic acid
CID 78151404
sodium;(Z)-2-hexadecylbut-2-enedioic acid;hydride
CID 173462321

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethylidene)heptanoic acid?
The IUPAC name of 2-(ethoxymethylidene)heptanoic acid (CID 173058397) is 2-(ethoxymethylidene)heptanoic acid.
What is the SMILES notation for 2-(ethoxymethylidene)heptanoic acid?
The canonical SMILES for 2-(ethoxymethylidene)heptanoic acid is CCCCCC(=COCC)C(=O)O.
What is the InChIKey of 2-(ethoxymethylidene)heptanoic acid?
The InChIKey is LNGDFWDJGKCVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-3-5-6-7-9(10(11)12)8-13-4-2/h8H,3-7H2,1-2H3,(H,11,12).
What are the key properties of 2-(ethoxymethylidene)heptanoic acid?
2-(ethoxymethylidene)heptanoic acid has a molecular weight of 186.25 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethylidene)heptanoic acid is sourced from PubChem (CID 173058397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).