methyl 6-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]cyclohepta-1,3,5-triene-1-carboxylate

C18H24O5 — CID 162411103

IUPACmethyl 6-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]cyclohepta-1,3,5-triene-1-carboxylate
SMILESCOC(=O)C1=CC=CC=C(C(=O)CCCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H24O5/c1-18(2,3)23-16(20)11-7-10-15(19)13-8-5-6-9-14(12-13)17(21)22-4/h5-6,8-9H,7,10-12H2,1-4H3
InChIKeyZMIPWXQLHGJGLW-UHFFFAOYSA-N
MW320.38 g/mol
LogP3.05
Rot. Bonds6

About methyl 6-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]cyclohepta-1,3,5-triene-1-carboxylate

methyl 6-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]cyclohepta-1,3,5-triene-1-carboxylate (PubChem CID 162411103) has the molecular formula C18H24O5 and a molecular weight of 320.38 g/mol. Its IUPAC name is methyl 6-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]cyclohepta-1,3,5-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]cyclohepta-1,3,5-triene-1-carboxylate
PubChem CID162411103
Molecular FormulaC18H24O5
Molecular Weight320.38 g/mol
Exact Mass320.16
IUPAC Namemethyl 6-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]cyclohepta-1,3,5-triene-1-carboxylate
SMILESCOC(=O)C1=CC=CC=C(C(=O)CCCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H24O5/c1-18(2,3)23-16(20)11-7-10-15(19)13-8-5-6-9-14(12-13)17(21)22-4/h5-6,8-9H,7,10-12H2,1-4H3
InChIKeyZMIPWXQLHGJGLW-UHFFFAOYSA-N
XLogP3.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 6-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]cyclohepta-1,3,5-triene-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]cyclohepta-1,3,5-triene-1-carboxylate?
The IUPAC name of methyl 6-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]cyclohepta-1,3,5-triene-1-carboxylate (CID 162411103) is methyl 6-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]cyclohepta-1,3,5-triene-1-carboxylate.
What is the SMILES notation for methyl 6-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]cyclohepta-1,3,5-triene-1-carboxylate?
The canonical SMILES for methyl 6-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]cyclohepta-1,3,5-triene-1-carboxylate is COC(=O)C1=CC=CC=C(C(=O)CCCC(=O)OC(C)(C)C)C1.
What is the InChIKey of methyl 6-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]cyclohepta-1,3,5-triene-1-carboxylate?
The InChIKey is ZMIPWXQLHGJGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5/c1-18(2,3)23-16(20)11-7-10-15(19)13-8-5-6-9-14(12-13)17(21)22-4/h5-6,8-9H,7,10-12H2,1-4H3.
What are the key properties of methyl 6-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]cyclohepta-1,3,5-triene-1-carboxylate?
methyl 6-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]cyclohepta-1,3,5-triene-1-carboxylate has a molecular weight of 320.38 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]cyclohepta-1,3,5-triene-1-carboxylate is sourced from PubChem (CID 162411103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).