4,5-diacetyloxy-4-(2-carboxyethyl)-5-(3-carboxypropyl)nonanedioic acid

C20H30O12 — CID 87087675

IUPAC4,5-diacetyloxy-4-(2-carboxyethyl)-5-(3-carboxypropyl)nonanedioic acid
SMILESCC(=O)OC(CCCC(=O)O)(CCCC(=O)O)C(CCC(=O)O)(CCC(=O)O)OC(C)=O
InChIInChI=1S/C20H30O12/c1-13(21)31-19(9-3-5-15(23)24,10-4-6-16(25)26)20(32-14(2)22,11-7-17(27)28)12-8-18(29)30/h3-12H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyCZYGUMDMNFFNGR-UHFFFAOYSA-N
MW462.45 g/mol
LogP1.83
Rot. Bonds17

About 4,5-diacetyloxy-4-(2-carboxyethyl)-5-(3-carboxypropyl)nonanedioic acid

4,5-diacetyloxy-4-(2-carboxyethyl)-5-(3-carboxypropyl)nonanedioic acid (PubChem CID 87087675) has the molecular formula C20H30O12 and a molecular weight of 462.45 g/mol. Its IUPAC name is 4,5-diacetyloxy-4-(2-carboxyethyl)-5-(3-carboxypropyl)nonanedioic acid.

Molecular Properties

Compound Name4,5-diacetyloxy-4-(2-carboxyethyl)-5-(3-carboxypropyl)nonanedioic acid
PubChem CID87087675
Molecular FormulaC20H30O12
Molecular Weight462.45 g/mol
Exact Mass462.17
IUPAC Name4,5-diacetyloxy-4-(2-carboxyethyl)-5-(3-carboxypropyl)nonanedioic acid
SMILESCC(=O)OC(CCCC(=O)O)(CCCC(=O)O)C(CCC(=O)O)(CCC(=O)O)OC(C)=O
InChIInChI=1S/C20H30O12/c1-13(21)31-19(9-3-5-15(23)24,10-4-6-16(25)26)20(32-14(2)22,11-7-17(27)28)12-8-18(29)30/h3-12H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyCZYGUMDMNFFNGR-UHFFFAOYSA-N
XLogP1.83
TPSA201.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4,4,4-triacetyloxybutanoic acid
CID 87484388
acetyl acetate;hexanedioic acid
CID 19911082
hexanedioic acid;propan-2-one
CID 158520683
chloromethane;pentanedioic acid
CID 159659659
erbium;pentanedioic acid
CID 87931794
5,5-difluorohexanoic acid
CID 53418167
ruthenium;tris(2,2,3,3-tetramethylheptanedioic acid)
CID 173029770
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
5,5-dimethylhexanoic acid;4,4-dimethylpentanoic acid;methane;2-methylpropane
CID 165061333
5,5-diethoxyhexanoic acid
CID 174569404
5-hydroxy-5,6,6-trimethylheptanoic acid
CID 139885308
5-acetyloxypentanoic acid
CID 12642003

Frequently Asked Questions

What is the IUPAC name of 4,5-diacetyloxy-4-(2-carboxyethyl)-5-(3-carboxypropyl)nonanedioic acid?
The IUPAC name of 4,5-diacetyloxy-4-(2-carboxyethyl)-5-(3-carboxypropyl)nonanedioic acid (CID 87087675) is 4,5-diacetyloxy-4-(2-carboxyethyl)-5-(3-carboxypropyl)nonanedioic acid.
What is the SMILES notation for 4,5-diacetyloxy-4-(2-carboxyethyl)-5-(3-carboxypropyl)nonanedioic acid?
The canonical SMILES for 4,5-diacetyloxy-4-(2-carboxyethyl)-5-(3-carboxypropyl)nonanedioic acid is CC(=O)OC(CCCC(=O)O)(CCCC(=O)O)C(CCC(=O)O)(CCC(=O)O)OC(C)=O.
What is the InChIKey of 4,5-diacetyloxy-4-(2-carboxyethyl)-5-(3-carboxypropyl)nonanedioic acid?
The InChIKey is CZYGUMDMNFFNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O12/c1-13(21)31-19(9-3-5-15(23)24,10-4-6-16(25)26)20(32-14(2)22,11-7-17(27)28)12-8-18(29)30/h3-12H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 4,5-diacetyloxy-4-(2-carboxyethyl)-5-(3-carboxypropyl)nonanedioic acid?
4,5-diacetyloxy-4-(2-carboxyethyl)-5-(3-carboxypropyl)nonanedioic acid has a molecular weight of 462.45 g/mol, XLogP of 1.83, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diacetyloxy-4-(2-carboxyethyl)-5-(3-carboxypropyl)nonanedioic acid is sourced from PubChem (CID 87087675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).