2-(2-hexoxy-2-oxoethyl)-2-hexyl-3-methylidenebutanedioic acid

C19H32O6 — CID 22289088

IUPAC2-(2-hexoxy-2-oxoethyl)-2-hexyl-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CCCCCC)(CC(=O)OCCCCCC)C(=O)O
InChIInChI=1S/C19H32O6/c1-4-6-8-10-12-19(18(23)24,15(3)17(21)22)14-16(20)25-13-11-9-7-5-2/h3-14H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyLVSBOXHYUUQJTN-UHFFFAOYSA-N
MW356.46 g/mol
LogP4.18
Rot. Bonds15

About 2-(2-hexoxy-2-oxoethyl)-2-hexyl-3-methylidenebutanedioic acid

2-(2-hexoxy-2-oxoethyl)-2-hexyl-3-methylidenebutanedioic acid (PubChem CID 22289088) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is 2-(2-hexoxy-2-oxoethyl)-2-hexyl-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name2-(2-hexoxy-2-oxoethyl)-2-hexyl-3-methylidenebutanedioic acid
PubChem CID22289088
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Name2-(2-hexoxy-2-oxoethyl)-2-hexyl-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CCCCCC)(CC(=O)OCCCCCC)C(=O)O
InChIInChI=1S/C19H32O6/c1-4-6-8-10-12-19(18(23)24,15(3)17(21)22)14-16(20)25-13-11-9-7-5-2/h3-14H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyLVSBOXHYUUQJTN-UHFFFAOYSA-N
XLogP4.18
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-(2-hexoxy-2-oxoethyl)-2-hexyl-3-methylidenebutanedioic acid?
The IUPAC name of 2-(2-hexoxy-2-oxoethyl)-2-hexyl-3-methylidenebutanedioic acid (CID 22289088) is 2-(2-hexoxy-2-oxoethyl)-2-hexyl-3-methylidenebutanedioic acid.
What is the SMILES notation for 2-(2-hexoxy-2-oxoethyl)-2-hexyl-3-methylidenebutanedioic acid?
The canonical SMILES for 2-(2-hexoxy-2-oxoethyl)-2-hexyl-3-methylidenebutanedioic acid is C=C(C(=O)O)C(CCCCCC)(CC(=O)OCCCCCC)C(=O)O.
What is the InChIKey of 2-(2-hexoxy-2-oxoethyl)-2-hexyl-3-methylidenebutanedioic acid?
The InChIKey is LVSBOXHYUUQJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O6/c1-4-6-8-10-12-19(18(23)24,15(3)17(21)22)14-16(20)25-13-11-9-7-5-2/h3-14H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-(2-hexoxy-2-oxoethyl)-2-hexyl-3-methylidenebutanedioic acid?
2-(2-hexoxy-2-oxoethyl)-2-hexyl-3-methylidenebutanedioic acid has a molecular weight of 356.46 g/mol, XLogP of 4.18, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hexoxy-2-oxoethyl)-2-hexyl-3-methylidenebutanedioic acid is sourced from PubChem (CID 22289088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).