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

C18H32O7 — CID 22934486

IUPAC2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid
SMILESCCCCOC(CC(=O)O)(C(=O)O)C(CCCC)(CCCC)C(=O)O
InChIInChI=1S/C18H32O7/c1-4-7-10-17(15(21)22,11-8-5-2)18(16(23)24,13-14(19)20)25-12-9-6-3/h4-13H2,1-3H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeySSLHAUKBKSPHRE-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.55
Rot. Bonds15

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

2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid (PubChem CID 22934486) has the molecular formula C18H32O7 and a molecular weight of 360.45 g/mol. Its IUPAC name is 2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid
PubChem CID22934486
Molecular FormulaC18H32O7
Molecular Weight360.45 g/mol
Exact Mass360.21
IUPAC Name2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid
SMILESCCCCOC(CC(=O)O)(C(=O)O)C(CCCC)(CCCC)C(=O)O
InChIInChI=1S/C18H32O7/c1-4-7-10-17(15(21)22,11-8-5-2)18(16(23)24,13-14(19)20)25-12-9-6-3/h4-13H2,1-3H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeySSLHAUKBKSPHRE-UHFFFAOYSA-N
XLogP3.55
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid (CID 22934486) is 2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid is CCCCOC(CC(=O)O)(C(=O)O)C(CCCC)(CCCC)C(=O)O.
What is the InChIKey of 2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid?
The InChIKey is SSLHAUKBKSPHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O7/c1-4-7-10-17(15(21)22,11-8-5-2)18(16(23)24,13-14(19)20)25-12-9-6-3/h4-13H2,1-3H3,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid?
2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid has a molecular weight of 360.45 g/mol, XLogP of 3.55, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 22934486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).