2,2-bis(1-hexoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid

C23H38O8 — CID 22289008

IUPAC2,2-bis(1-hexoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(C(=O)O)(C(C)C(=O)OCCCCCC)C(C)C(=O)OCCCCCC
InChIInChI=1S/C23H38O8/c1-6-8-10-12-14-30-20(26)17(4)23(22(28)29,16(3)19(24)25)18(5)21(27)31-15-13-11-9-7-2/h17-18H,3,6-15H2,1-2,4-5H3,(H,24,25)(H,28,29)
InChIKeyAZPJQLVRNGOEDY-UHFFFAOYSA-N
MW442.55 g/mol
LogP4.22
Rot. Bonds17

About 2,2-bis(1-hexoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid

2,2-bis(1-hexoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid (PubChem CID 22289008) has the molecular formula C23H38O8 and a molecular weight of 442.55 g/mol. Its IUPAC name is 2,2-bis(1-hexoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name2,2-bis(1-hexoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid
PubChem CID22289008
Molecular FormulaC23H38O8
Molecular Weight442.55 g/mol
Exact Mass442.26
IUPAC Name2,2-bis(1-hexoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(C(=O)O)(C(C)C(=O)OCCCCCC)C(C)C(=O)OCCCCCC
InChIInChI=1S/C23H38O8/c1-6-8-10-12-14-30-20(26)17(4)23(22(28)29,16(3)19(24)25)18(5)21(27)31-15-13-11-9-7-2/h17-18H,3,6-15H2,1-2,4-5H3,(H,24,25)(H,28,29)
InChIKeyAZPJQLVRNGOEDY-UHFFFAOYSA-N
XLogP4.22
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 54.22
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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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(1-hexoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid?
The IUPAC name of 2,2-bis(1-hexoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid (CID 22289008) is 2,2-bis(1-hexoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid.
What is the SMILES notation for 2,2-bis(1-hexoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid?
The canonical SMILES for 2,2-bis(1-hexoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid is C=C(C(=O)O)C(C(=O)O)(C(C)C(=O)OCCCCCC)C(C)C(=O)OCCCCCC.
What is the InChIKey of 2,2-bis(1-hexoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid?
The InChIKey is AZPJQLVRNGOEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O8/c1-6-8-10-12-14-30-20(26)17(4)23(22(28)29,16(3)19(24)25)18(5)21(27)31-15-13-11-9-7-2/h17-18H,3,6-15H2,1-2,4-5H3,(H,24,25)(H,28,29).
What are the key properties of 2,2-bis(1-hexoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid?
2,2-bis(1-hexoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid has a molecular weight of 442.55 g/mol, XLogP of 4.22, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(1-hexoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid is sourced from PubChem (CID 22289008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).