methyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylbenzoate

C17H22O4 — CID 67159662

IUPACmethyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylbenzoate
SMILESCOC(=O)c1ccc(C2CCC3(CC2)OCCO3)cc1C
InChIInChI=1S/C17H22O4/c1-12-11-14(3-4-15(12)16(18)19-2)13-5-7-17(8-6-13)20-9-10-21-17/h3-4,11,13H,5-10H2,1-2H3
InChIKeyBFTRKXCTCZPRBU-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.18
Rot. Bonds2

About methyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylbenzoate

methyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylbenzoate (PubChem CID 67159662) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylbenzoate
PubChem CID67159662
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Namemethyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylbenzoate
SMILESCOC(=O)c1ccc(C2CCC3(CC2)OCCO3)cc1C
InChIInChI=1S/C17H22O4/c1-12-11-14(3-4-15(12)16(18)19-2)13-5-7-17(8-6-13)20-9-10-21-17/h3-4,11,13H,5-10H2,1-2H3
InChIKeyBFTRKXCTCZPRBU-UHFFFAOYSA-N
XLogP3.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylbenzoate?
The IUPAC name of methyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylbenzoate (CID 67159662) is methyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylbenzoate.
What is the SMILES notation for methyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylbenzoate?
The canonical SMILES for methyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylbenzoate is COC(=O)c1ccc(C2CCC3(CC2)OCCO3)cc1C.
What is the InChIKey of methyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylbenzoate?
The InChIKey is BFTRKXCTCZPRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-12-11-14(3-4-15(12)16(18)19-2)13-5-7-17(8-6-13)20-9-10-21-17/h3-4,11,13H,5-10H2,1-2H3.
What are the key properties of methyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylbenzoate?
methyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylbenzoate has a molecular weight of 290.36 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylbenzoate is sourced from PubChem (CID 67159662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).