methyl 3,3,9-trimethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate

C14H22O4 — CID 10923075

IUPACmethyl 3,3,9-trimethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate
SMILESCOC(=O)C1=C(C)CCC2(C1)OCC(C)(C)CO2
InChIInChI=1S/C14H22O4/c1-10-5-6-14(7-11(10)12(15)16-4)17-8-13(2,3)9-18-14/h5-9H2,1-4H3
InChIKeyDOUOSAHTCBISRE-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.43
Rot. Bonds1

About methyl 3,3,9-trimethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate

methyl 3,3,9-trimethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate (PubChem CID 10923075) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 3,3,9-trimethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate.

Molecular Properties

Compound Namemethyl 3,3,9-trimethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate
PubChem CID10923075
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namemethyl 3,3,9-trimethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate
SMILESCOC(=O)C1=C(C)CCC2(C1)OCC(C)(C)CO2
InChIInChI=1S/C14H22O4/c1-10-5-6-14(7-11(10)12(15)16-4)17-8-13(2,3)9-18-14/h5-9H2,1-4H3
InChIKeyDOUOSAHTCBISRE-UHFFFAOYSA-N
XLogP2.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3,3,7,7,9-pentamethyl-1,5-dioxaspiro[5.5]undec-8-ene-8-carboxylate
CID 11065915
1,4-Dioxaspiro[4.5]dec-7-ene-7-carboxylic acid, 8-(2-methoxycarbonylethyl)-, methyl ester
CID 559925
2-Tert-butyl-5-methyl-6,7,8,8a-tetrahydro-1,3-benzodioxin-4-one
CID 578541
Ethyl 8-methyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 14377556
4H-1,3-Benzodioxin-4-one, 2-(1,1-dimethylethyl)-6,7,8,8a-tetrahydro-5-methyl-, (2S-trans)-
CID 22216208
Methyl 8-methyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 70907417
dimethyl (Z)-3,4-bis(oxan-2-yl)hex-3-enedioate
CID 71105138
Dimethyl 3,4-bis(oxan-2-yl)hex-3-enedioate
CID 78009994
5-[2-(Cyclohexen-1-yl)-2-(methoxymethoxy)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one
CID 10828765
3-[(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)methyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
CID 11277769
Diethyl 2,7-dimethyl-1,6-dioxaspiro[4.4]nona-2,7-diene-3,8-dicarboxylate
CID 15175272
(3,3,9,11,11-Pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carbonyl) 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate
CID 15439103

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,9-trimethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate?
The IUPAC name of methyl 3,3,9-trimethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate (CID 10923075) is methyl 3,3,9-trimethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate.
What is the SMILES notation for methyl 3,3,9-trimethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate?
The canonical SMILES for methyl 3,3,9-trimethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate is COC(=O)C1=C(C)CCC2(C1)OCC(C)(C)CO2.
What is the InChIKey of methyl 3,3,9-trimethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate?
The InChIKey is DOUOSAHTCBISRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-10-5-6-14(7-11(10)12(15)16-4)17-8-13(2,3)9-18-14/h5-9H2,1-4H3.
What are the key properties of methyl 3,3,9-trimethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate?
methyl 3,3,9-trimethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,9-trimethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate is sourced from PubChem (CID 10923075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).