methyl 3-(1,4-dioxaspiro[4.6]undecan-6-yl)propanoate

C13H22O4 — CID 10538113

IUPACmethyl 3-(1,4-dioxaspiro[4.6]undecan-6-yl)propanoate
SMILESCOC(=O)CCC1CCCCCC12OCCO2
InChIInChI=1S/C13H22O4/c1-15-12(14)7-6-11-5-3-2-4-8-13(11)16-9-10-17-13/h11H,2-10H2,1H3
InChIKeyOWRYUIWCSYLCPF-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.26
Rot. Bonds3

About methyl 3-(1,4-dioxaspiro[4.6]undecan-6-yl)propanoate

methyl 3-(1,4-dioxaspiro[4.6]undecan-6-yl)propanoate (PubChem CID 10538113) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is methyl 3-(1,4-dioxaspiro[4.6]undecan-6-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1,4-dioxaspiro[4.6]undecan-6-yl)propanoate
PubChem CID10538113
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namemethyl 3-(1,4-dioxaspiro[4.6]undecan-6-yl)propanoate
SMILESCOC(=O)CCC1CCCCCC12OCCO2
InChIInChI=1S/C13H22O4/c1-15-12(14)7-6-11-5-3-2-4-8-13(11)16-9-10-17-13/h11H,2-10H2,1H3
InChIKeyOWRYUIWCSYLCPF-UHFFFAOYSA-N
XLogP2.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1,4-dioxaspiro(4.5)decane-8-carboxylate
CID 10488810
Methyl 1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 10845708
Methyl 3-(1,4-dioxaspiro[4.5]dec-6-yl)propanoate
CID 3791580
methyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]acetate
CID 11506757
3-(1,4-Dioxaspiro[4.4]non-6-yl)propionic acid methyl ester
CID 10798675
9-(2-Oxopropyl)-1,4-dioxaspiro[4.6]undecan-8-one
CID 135041201
Ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 19004805
3-(2-(2-Methyl-1,3-dioxolan-2-yl)ethyl)octan-2-one
CID 25062353
Methyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)acetate
CID 67511443
Ethyl 3-(1,4-dioxaspiro[4.5]decan-6-yl)propanoate
CID 10562135
Tert-butyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)propanoate
CID 85424235
(3R,5S,6S)-6-[(1S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-iodobutyl]-3,5-dimethyloxan-2-one
CID 134866188

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,4-dioxaspiro[4.6]undecan-6-yl)propanoate?
The IUPAC name of methyl 3-(1,4-dioxaspiro[4.6]undecan-6-yl)propanoate (CID 10538113) is methyl 3-(1,4-dioxaspiro[4.6]undecan-6-yl)propanoate.
What is the SMILES notation for methyl 3-(1,4-dioxaspiro[4.6]undecan-6-yl)propanoate?
The canonical SMILES for methyl 3-(1,4-dioxaspiro[4.6]undecan-6-yl)propanoate is COC(=O)CCC1CCCCCC12OCCO2.
What is the InChIKey of methyl 3-(1,4-dioxaspiro[4.6]undecan-6-yl)propanoate?
The InChIKey is OWRYUIWCSYLCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-15-12(14)7-6-11-5-3-2-4-8-13(11)16-9-10-17-13/h11H,2-10H2,1H3.
What are the key properties of methyl 3-(1,4-dioxaspiro[4.6]undecan-6-yl)propanoate?
methyl 3-(1,4-dioxaspiro[4.6]undecan-6-yl)propanoate has a molecular weight of 242.31 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,4-dioxaspiro[4.6]undecan-6-yl)propanoate is sourced from PubChem (CID 10538113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).