methyl 9-butyl-8-hydroxy-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate

C14H22O5 — CID 145024588

IUPACmethyl 9-butyl-8-hydroxy-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
SMILESCCCCC1CC2(CC(C(=O)OC)=C1O)OCCO2
InChIInChI=1S/C14H22O5/c1-3-4-5-10-8-14(18-6-7-19-14)9-11(12(10)15)13(16)17-2/h10,15H,3-9H2,1-2H3
InChIKeyZGCGFSKBRXEPHB-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.31
Rot. Bonds4

About methyl 9-butyl-8-hydroxy-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate

methyl 9-butyl-8-hydroxy-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate (PubChem CID 145024588) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is methyl 9-butyl-8-hydroxy-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl 9-butyl-8-hydroxy-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
PubChem CID145024588
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Namemethyl 9-butyl-8-hydroxy-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
SMILESCCCCC1CC2(CC(C(=O)OC)=C1O)OCCO2
InChIInChI=1S/C14H22O5/c1-3-4-5-10-8-14(18-6-7-19-14)9-11(12(10)15)13(16)17-2/h10,15H,3-9H2,1-2H3
InChIKeyZGCGFSKBRXEPHB-UHFFFAOYSA-N
XLogP2.31
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S)-2-hexyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid
CID 44582371
(2R,3S)-2-heptyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid
CID 44582372
8-(1-Ethoxy-2,2-difluoro-7-methyl-1-oxooctan-4-yl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylic acid
CID 175877594
Ethyl 8-hydroxy-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 54678506
Methyl 8-hydroxy-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 54688327
Deoxytetrahydro derivative
CID 54688595
Furo[3,2-b]furan-3,6-dicarboxylic acid, 3a,5,6,6a-tetrahydro-5-hydroxy-2,5-dimethyl-, diethyl ester
CID 540028
1,4-Dioxaspiro[4.5]dec-7-ene-7-carboxylic acid, 8-(2-methoxycarbonylethyl)-, methyl ester
CID 559925
Ethyl 8-methyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 14377556
Ethyl 3-hexyl-2-methoxy-5-methyl-2,3-dihydrofuran-4-carboxylate
CID 25100326
methyl (8Z)-8-(2-methoxy-2-oxoethylidene)-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 60016908
1-(8-Hydroxy-9-methyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)ethanone
CID 68334400

Frequently Asked Questions

What is the IUPAC name of methyl 9-butyl-8-hydroxy-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate?
The IUPAC name of methyl 9-butyl-8-hydroxy-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate (CID 145024588) is methyl 9-butyl-8-hydroxy-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate.
What is the SMILES notation for methyl 9-butyl-8-hydroxy-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate?
The canonical SMILES for methyl 9-butyl-8-hydroxy-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate is CCCCC1CC2(CC(C(=O)OC)=C1O)OCCO2.
What is the InChIKey of methyl 9-butyl-8-hydroxy-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate?
The InChIKey is ZGCGFSKBRXEPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-3-4-5-10-8-14(18-6-7-19-14)9-11(12(10)15)13(16)17-2/h10,15H,3-9H2,1-2H3.
What are the key properties of methyl 9-butyl-8-hydroxy-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate?
methyl 9-butyl-8-hydroxy-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate has a molecular weight of 270.32 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-butyl-8-hydroxy-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate is sourced from PubChem (CID 145024588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).