5-(butoxycarbonylamino)-5-(3-methylbutyl)oxolane-2,4-dicarboxylic acid

C16H27NO7 — CID 70206335

IUPAC5-(butoxycarbonylamino)-5-(3-methylbutyl)oxolane-2,4-dicarboxylic acid
SMILESCCCCOC(=O)NC1(CCC(C)C)OC(C(=O)O)CC1C(=O)O
InChIInChI=1S/C16H27NO7/c1-4-5-8-23-15(22)17-16(7-6-10(2)3)11(13(18)19)9-12(24-16)14(20)21/h10-12H,4-9H2,1-3H3,(H,17,22)(H,18,19)(H,20,21)
InChIKeyVQJQBKUBIPFAJQ-UHFFFAOYSA-N
MW345.39 g/mol
LogP2.22
Rot. Bonds9

About 5-(butoxycarbonylamino)-5-(3-methylbutyl)oxolane-2,4-dicarboxylic acid

5-(butoxycarbonylamino)-5-(3-methylbutyl)oxolane-2,4-dicarboxylic acid (PubChem CID 70206335) has the molecular formula C16H27NO7 and a molecular weight of 345.39 g/mol. Its IUPAC name is 5-(butoxycarbonylamino)-5-(3-methylbutyl)oxolane-2,4-dicarboxylic acid.

Molecular Properties

Compound Name5-(butoxycarbonylamino)-5-(3-methylbutyl)oxolane-2,4-dicarboxylic acid
PubChem CID70206335
Molecular FormulaC16H27NO7
Molecular Weight345.39 g/mol
Exact Mass345.18
IUPAC Name5-(butoxycarbonylamino)-5-(3-methylbutyl)oxolane-2,4-dicarboxylic acid
SMILESCCCCOC(=O)NC1(CCC(C)C)OC(C(=O)O)CC1C(=O)O
InChIInChI=1S/C16H27NO7/c1-4-5-8-23-15(22)17-16(7-6-10(2)3)11(13(18)19)9-12(24-16)14(20)21/h10-12H,4-9H2,1-3H3,(H,17,22)(H,18,19)(H,20,21)
InChIKeyVQJQBKUBIPFAJQ-UHFFFAOYSA-N
XLogP2.22
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 52.22
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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Frequently Asked Questions

What is the IUPAC name of 5-(butoxycarbonylamino)-5-(3-methylbutyl)oxolane-2,4-dicarboxylic acid?
The IUPAC name of 5-(butoxycarbonylamino)-5-(3-methylbutyl)oxolane-2,4-dicarboxylic acid (CID 70206335) is 5-(butoxycarbonylamino)-5-(3-methylbutyl)oxolane-2,4-dicarboxylic acid.
What is the SMILES notation for 5-(butoxycarbonylamino)-5-(3-methylbutyl)oxolane-2,4-dicarboxylic acid?
The canonical SMILES for 5-(butoxycarbonylamino)-5-(3-methylbutyl)oxolane-2,4-dicarboxylic acid is CCCCOC(=O)NC1(CCC(C)C)OC(C(=O)O)CC1C(=O)O.
What is the InChIKey of 5-(butoxycarbonylamino)-5-(3-methylbutyl)oxolane-2,4-dicarboxylic acid?
The InChIKey is VQJQBKUBIPFAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO7/c1-4-5-8-23-15(22)17-16(7-6-10(2)3)11(13(18)19)9-12(24-16)14(20)21/h10-12H,4-9H2,1-3H3,(H,17,22)(H,18,19)(H,20,21).
What are the key properties of 5-(butoxycarbonylamino)-5-(3-methylbutyl)oxolane-2,4-dicarboxylic acid?
5-(butoxycarbonylamino)-5-(3-methylbutyl)oxolane-2,4-dicarboxylic acid has a molecular weight of 345.39 g/mol, XLogP of 2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butoxycarbonylamino)-5-(3-methylbutyl)oxolane-2,4-dicarboxylic acid is sourced from PubChem (CID 70206335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).