2-methylpropyl 6-butanoyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate

C16H24O4 — CID 141402403

IUPAC2-methylpropyl 6-butanoyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCCCC(=O)C1(O)C(C)=CC=CC1C(=O)OCC(C)C
InChIInChI=1S/C16H24O4/c1-5-7-14(17)16(19)12(4)8-6-9-13(16)15(18)20-10-11(2)3/h6,8-9,11,13,19H,5,7,10H2,1-4H3
InChIKeyHLUWJQSVURCITI-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.42
Rot. Bonds6

About 2-methylpropyl 6-butanoyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate

2-methylpropyl 6-butanoyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 141402403) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-methylpropyl 6-butanoyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-butanoyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate
PubChem CID141402403
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name2-methylpropyl 6-butanoyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCCCC(=O)C1(O)C(C)=CC=CC1C(=O)OCC(C)C
InChIInChI=1S/C16H24O4/c1-5-7-14(17)16(19)12(4)8-6-9-13(16)15(18)20-10-11(2)3/h6,8-9,11,13,19H,5,7,10H2,1-4H3
InChIKeyHLUWJQSVURCITI-UHFFFAOYSA-N
XLogP2.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-butanoyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of 2-methylpropyl 6-butanoyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate (CID 141402403) is 2-methylpropyl 6-butanoyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 6-butanoyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for 2-methylpropyl 6-butanoyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate is CCCC(=O)C1(O)C(C)=CC=CC1C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 6-butanoyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is HLUWJQSVURCITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-5-7-14(17)16(19)12(4)8-6-9-13(16)15(18)20-10-11(2)3/h6,8-9,11,13,19H,5,7,10H2,1-4H3.
What are the key properties of 2-methylpropyl 6-butanoyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate?
2-methylpropyl 6-butanoyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-butanoyl-6-hydroxy-5-methylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 141402403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).