4-(2-ethylhexoxycarbonyl)-2-methylideneheptanedioic acid

C17H28O6 — CID 101280921

IUPAC4-(2-ethylhexoxycarbonyl)-2-methylideneheptanedioic acid
SMILESC=C(CC(CCC(=O)O)C(=O)OCC(CC)CCCC)C(=O)O
InChIInChI=1S/C17H28O6/c1-4-6-7-13(5-2)11-23-17(22)14(8-9-15(18)19)10-12(3)16(20)21/h13-14H,3-11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyHUDPBJKSXZTWDE-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.26
Rot. Bonds13

About 4-(2-ethylhexoxycarbonyl)-2-methylideneheptanedioic acid

4-(2-ethylhexoxycarbonyl)-2-methylideneheptanedioic acid (PubChem CID 101280921) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is 4-(2-ethylhexoxycarbonyl)-2-methylideneheptanedioic acid.

Molecular Properties

Compound Name4-(2-ethylhexoxycarbonyl)-2-methylideneheptanedioic acid
PubChem CID101280921
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name4-(2-ethylhexoxycarbonyl)-2-methylideneheptanedioic acid
SMILESC=C(CC(CCC(=O)O)C(=O)OCC(CC)CCCC)C(=O)O
InChIInChI=1S/C17H28O6/c1-4-6-7-13(5-2)11-23-17(22)14(8-9-15(18)19)10-12(3)16(20)21/h13-14H,3-11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyHUDPBJKSXZTWDE-UHFFFAOYSA-N
XLogP3.26
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O,3-O-bis[(2R)-2-ethylhexyl] 5-O-[(2S)-2-ethylhexyl] pentane-1,3,5-tricarboxylate
CID 124824126
2-ethylhexyl 4-ethyl-2-(2-ethylhexyl)octanoate
CID 91272918
(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoic acid;2-methylidenebutanedioic acid
CID 159097457
2-ethylhexyl hexanoate;henicosakis(hexanoic acid)
CID 173234588
octadecakis(decanoic acid);bis(2-ethylhexyl decanoate)
CID 174052899
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
2-ethylhexyl (2S)-2-amino-3-methylbutanoate
CID 61302679
2-ethylhexyl 2-aminohexanoate
CID 61303871
acetic acid;2-ethylhexyl acetate
CID 159619780
2-ethylhexyl (2S)-2-aminohexanoate
CID 107145199
2-ethylhexyl 2-methylbutanoate
CID 3023949
3-ethyl-16-(2-ethylhexoxy)-16-oxohexadecanoic acid
CID 174745096

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylhexoxycarbonyl)-2-methylideneheptanedioic acid?
The IUPAC name of 4-(2-ethylhexoxycarbonyl)-2-methylideneheptanedioic acid (CID 101280921) is 4-(2-ethylhexoxycarbonyl)-2-methylideneheptanedioic acid.
What is the SMILES notation for 4-(2-ethylhexoxycarbonyl)-2-methylideneheptanedioic acid?
The canonical SMILES for 4-(2-ethylhexoxycarbonyl)-2-methylideneheptanedioic acid is C=C(CC(CCC(=O)O)C(=O)OCC(CC)CCCC)C(=O)O.
What is the InChIKey of 4-(2-ethylhexoxycarbonyl)-2-methylideneheptanedioic acid?
The InChIKey is HUDPBJKSXZTWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O6/c1-4-6-7-13(5-2)11-23-17(22)14(8-9-15(18)19)10-12(3)16(20)21/h13-14H,3-11H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-(2-ethylhexoxycarbonyl)-2-methylideneheptanedioic acid?
4-(2-ethylhexoxycarbonyl)-2-methylideneheptanedioic acid has a molecular weight of 328.41 g/mol, XLogP of 3.26, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylhexoxycarbonyl)-2-methylideneheptanedioic acid is sourced from PubChem (CID 101280921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).