2-(6-ethoxyhexyl)-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid

C18H30O8 — CID 22289241

IUPAC2-(6-ethoxyhexyl)-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CCCCCCOCC)(CC(=O)OCCOC)C(=O)O
InChIInChI=1S/C18H30O8/c1-4-25-10-8-6-5-7-9-18(17(22)23,14(2)16(20)21)13-15(19)26-12-11-24-3/h2,4-13H2,1,3H3,(H,20,21)(H,22,23)
InChIKeyNGOBZQYOQGKEDU-UHFFFAOYSA-N
MW374.43 g/mol
LogP2.26
Rot. Bonds16

About 2-(6-ethoxyhexyl)-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid

2-(6-ethoxyhexyl)-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid (PubChem CID 22289241) has the molecular formula C18H30O8 and a molecular weight of 374.43 g/mol. Its IUPAC name is 2-(6-ethoxyhexyl)-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name2-(6-ethoxyhexyl)-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid
PubChem CID22289241
Molecular FormulaC18H30O8
Molecular Weight374.43 g/mol
Exact Mass374.19
IUPAC Name2-(6-ethoxyhexyl)-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CCCCCCOCC)(CC(=O)OCCOC)C(=O)O
InChIInChI=1S/C18H30O8/c1-4-25-10-8-6-5-7-9-18(17(22)23,14(2)16(20)21)13-15(19)26-12-11-24-3/h2,4-13H2,1,3H3,(H,20,21)(H,22,23)
InChIKeyNGOBZQYOQGKEDU-UHFFFAOYSA-N
XLogP2.26
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Cyclohexyl-2-(2-ethoxy-2-oxoethyl)-3-methylidenebutanedioic acid
CID 22288954
2,2-Bis[2-(2-ethoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid
CID 22288958
2,2-Bis(1-hexoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid
CID 22289008
2-[2-(2-Ethoxyethoxy)-2-oxoethyl]-2-(2-ethoxyethyl)-3-methylidenebutanedioic acid
CID 22289026
2-[2-(2-Ethylhexoxy)-2-oxoethyl]-2-methyl-3-methylidenebutanedioic acid
CID 22289052
2-Cyclohexyl-2-[2-(2-ethylhexoxy)-2-oxoethyl]-3-methylidenebutanedioic acid
CID 22289058
2-(2-Methoxyethyl)-3-methylidene-2-(2-oxobutyl)butanedioic acid
CID 22289074
2-(2-Hexoxy-2-oxoethyl)-2-hexyl-3-methylidenebutanedioic acid
CID 22289088
2-Butyl-2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid
CID 22289214
2-(2-Ethoxyethyl)-3-methylidene-2-(2-oxohexyl)butanedioic acid
CID 22289222
2-(2-Cyclohexyl-2-oxoethyl)-2-(2-ethoxyethyl)-3-methylidenebutanedioic acid
CID 22289247
3-Methylidene-2,2-bis(1-octoxy-1-oxopropan-2-yl)butanedioic acid
CID 22289253

Frequently Asked Questions

What is the IUPAC name of 2-(6-ethoxyhexyl)-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid?
The IUPAC name of 2-(6-ethoxyhexyl)-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid (CID 22289241) is 2-(6-ethoxyhexyl)-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid.
What is the SMILES notation for 2-(6-ethoxyhexyl)-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid?
The canonical SMILES for 2-(6-ethoxyhexyl)-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid is C=C(C(=O)O)C(CCCCCCOCC)(CC(=O)OCCOC)C(=O)O.
What is the InChIKey of 2-(6-ethoxyhexyl)-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid?
The InChIKey is NGOBZQYOQGKEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O8/c1-4-25-10-8-6-5-7-9-18(17(22)23,14(2)16(20)21)13-15(19)26-12-11-24-3/h2,4-13H2,1,3H3,(H,20,21)(H,22,23).
What are the key properties of 2-(6-ethoxyhexyl)-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid?
2-(6-ethoxyhexyl)-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid has a molecular weight of 374.43 g/mol, XLogP of 2.26, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethoxyhexyl)-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid is sourced from PubChem (CID 22289241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).