4-acetyl-2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid

C20H34O8 — CID 54205180

IUPAC4-acetyl-2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid
SMILESCCCCOC(CC(=O)O)(C(=O)O)C(CCCC)(C(=O)O)C(CCC)C(C)=O
InChIInChI=1S/C20H34O8/c1-5-8-11-19(17(24)25,15(10-7-3)14(4)21)20(18(26)27,13-16(22)23)28-12-9-6-2/h15H,5-13H2,1-4H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyPRZWVWNAPCOHOO-UHFFFAOYSA-N
MW402.48 g/mol
LogP3.37
Rot. Bonds16

About 4-acetyl-2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid

4-acetyl-2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid (PubChem CID 54205180) has the molecular formula C20H34O8 and a molecular weight of 402.48 g/mol. Its IUPAC name is 4-acetyl-2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name4-acetyl-2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid
PubChem CID54205180
Molecular FormulaC20H34O8
Molecular Weight402.48 g/mol
Exact Mass402.23
IUPAC Name4-acetyl-2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid
SMILESCCCCOC(CC(=O)O)(C(=O)O)C(CCCC)(C(=O)O)C(CCC)C(C)=O
InChIInChI=1S/C20H34O8/c1-5-8-11-19(17(24)25,15(10-7-3)14(4)21)20(18(26)27,13-16(22)23)28-12-9-6-2/h15H,5-13H2,1-4H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyPRZWVWNAPCOHOO-UHFFFAOYSA-N
XLogP3.37
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-2-nonoxy-3-nonyldodecane-1,2,3-tricarboxylic acid
CID 89400426
2-octadecoxy-3-octadecylhenicosane-1,2,3-tricarboxylic acid
CID 54562440
2-(3-acetyloxycarbonylpentan-3-yl)-2-ethoxybutanedioic acid;2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid
CID 87355375
3-acetyl-2,2-diaminohexanoic acid
CID 150322256
2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid;2,2-diethylnonanedioic acid;2-(2-hexyldecyl)tetradecanoic acid
CID 87701868
3-butoxycarbonyl-3-hydroxyheptanoic acid
CID 89400300
2-(1-acetyloxy-1-oxopentan-2-yl)-2-hydroxybutanedioic acid
CID 87874056
2-butoxy-2-propylpentanoic acid
CID 114989192
2-hexoxy-2-octylbutanedioic acid
CID 54422145
2,2-dibutylbutanedioic acid
CID 22052925
butyl 3,3-dimethyl-2-propylpentanoate
CID 174689117
3-amino-3-methylheptanoic acid
CID 53262232

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid?
The IUPAC name of 4-acetyl-2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid (CID 54205180) is 4-acetyl-2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 4-acetyl-2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid?
The canonical SMILES for 4-acetyl-2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid is CCCCOC(CC(=O)O)(C(=O)O)C(CCCC)(C(=O)O)C(CCC)C(C)=O.
What is the InChIKey of 4-acetyl-2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid?
The InChIKey is PRZWVWNAPCOHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O8/c1-5-8-11-19(17(24)25,15(10-7-3)14(4)21)20(18(26)27,13-16(22)23)28-12-9-6-2/h15H,5-13H2,1-4H3,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 4-acetyl-2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid?
4-acetyl-2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid has a molecular weight of 402.48 g/mol, XLogP of 3.37, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 54205180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).