2,7-bis(2-acetyl-3-oxopentyl)octanedioic acid

C22H34O8 — CID 175949594

IUPAC2,7-bis(2-acetyl-3-oxopentyl)octanedioic acid
SMILESCCC(=O)C(CC(CCCCC(CC(C(C)=O)C(=O)CC)C(=O)O)C(=O)O)C(C)=O
InChIInChI=1S/C22H34O8/c1-5-19(25)17(13(3)23)11-15(21(27)28)9-7-8-10-16(22(29)30)12-18(14(4)24)20(26)6-2/h15-18H,5-12H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyGEXSDUKILVEMBA-UHFFFAOYSA-N
MW426.51 g/mol
LogP3.10
Rot. Bonds17

About 2,7-bis(2-acetyl-3-oxopentyl)octanedioic acid

2,7-bis(2-acetyl-3-oxopentyl)octanedioic acid (PubChem CID 175949594) has the molecular formula C22H34O8 and a molecular weight of 426.51 g/mol. Its IUPAC name is 2,7-bis(2-acetyl-3-oxopentyl)octanedioic acid.

Molecular Properties

Compound Name2,7-bis(2-acetyl-3-oxopentyl)octanedioic acid
PubChem CID175949594
Molecular FormulaC22H34O8
Molecular Weight426.51 g/mol
Exact Mass426.23
IUPAC Name2,7-bis(2-acetyl-3-oxopentyl)octanedioic acid
SMILESCCC(=O)C(CC(CCCCC(CC(C(C)=O)C(=O)CC)C(=O)O)C(=O)O)C(C)=O
InChIInChI=1S/C22H34O8/c1-5-19(25)17(13(3)23)11-15(21(27)28)9-7-8-10-16(22(29)30)12-18(14(4)24)20(26)6-2/h15-18H,5-12H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyGEXSDUKILVEMBA-UHFFFAOYSA-N
XLogP3.10
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-nonyl-4-tridecylpentanedioic acid
CID 87929882
(2R)-2-(2-methyloctyl)hexadecanoic acid
CID 174649727
2-butyl-4-methylundecanoic acid
CID 170848284
(2S)-3-oxo-2-propylpentanoic acid
CID 40565903
4-carbamoyl-2-pentylnonanoic acid
CID 20609426
2-(2,2-dihydroxyethyl)icosanoic acid
CID 20685247
2-decyl-4-hexyldodecanoic acid
CID 23195131
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(2-acetyl-3-oxopentyl)octanedioic acid?
The IUPAC name of 2,7-bis(2-acetyl-3-oxopentyl)octanedioic acid (CID 175949594) is 2,7-bis(2-acetyl-3-oxopentyl)octanedioic acid.
What is the SMILES notation for 2,7-bis(2-acetyl-3-oxopentyl)octanedioic acid?
The canonical SMILES for 2,7-bis(2-acetyl-3-oxopentyl)octanedioic acid is CCC(=O)C(CC(CCCCC(CC(C(C)=O)C(=O)CC)C(=O)O)C(=O)O)C(C)=O.
What is the InChIKey of 2,7-bis(2-acetyl-3-oxopentyl)octanedioic acid?
The InChIKey is GEXSDUKILVEMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O8/c1-5-19(25)17(13(3)23)11-15(21(27)28)9-7-8-10-16(22(29)30)12-18(14(4)24)20(26)6-2/h15-18H,5-12H2,1-4H3,(H,27,28)(H,29,30).
What are the key properties of 2,7-bis(2-acetyl-3-oxopentyl)octanedioic acid?
2,7-bis(2-acetyl-3-oxopentyl)octanedioic acid has a molecular weight of 426.51 g/mol, XLogP of 3.10, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(2-acetyl-3-oxopentyl)octanedioic acid is sourced from PubChem (CID 175949594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).