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

C14H22O6 — CID 10708336

IUPACmethoxycarbonyl 3-(1,4-dioxaspiro[4.6]undecan-6-yl)propanoate
SMILESCOC(=O)OC(=O)CCC1CCCCCC12OCCO2
InChIInChI=1S/C14H22O6/c1-17-13(16)20-12(15)7-6-11-5-3-2-4-8-14(11)18-9-10-19-14/h11H,2-10H2,1H3
InChIKeyXPNYJFWYPRJOKG-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.40
Rot. Bonds3

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

methoxycarbonyl 3-(1,4-dioxaspiro[4.6]undecan-6-yl)propanoate (PubChem CID 10708336) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is methoxycarbonyl 3-(1,4-dioxaspiro[4.6]undecan-6-yl)propanoate.

Molecular Properties

Compound Namemethoxycarbonyl 3-(1,4-dioxaspiro[4.6]undecan-6-yl)propanoate
PubChem CID10708336
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Namemethoxycarbonyl 3-(1,4-dioxaspiro[4.6]undecan-6-yl)propanoate
SMILESCOC(=O)OC(=O)CCC1CCCCCC12OCCO2
InChIInChI=1S/C14H22O6/c1-17-13(16)20-12(15)7-6-11-5-3-2-4-8-14(11)18-9-10-19-14/h11H,2-10H2,1H3
InChIKeyXPNYJFWYPRJOKG-UHFFFAOYSA-N
XLogP2.40
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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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 methoxycarbonyl 3-(1,4-dioxaspiro[4.6]undecan-6-yl)propanoate?
The IUPAC name of methoxycarbonyl 3-(1,4-dioxaspiro[4.6]undecan-6-yl)propanoate (CID 10708336) is methoxycarbonyl 3-(1,4-dioxaspiro[4.6]undecan-6-yl)propanoate.
What is the SMILES notation for methoxycarbonyl 3-(1,4-dioxaspiro[4.6]undecan-6-yl)propanoate?
The canonical SMILES for methoxycarbonyl 3-(1,4-dioxaspiro[4.6]undecan-6-yl)propanoate is COC(=O)OC(=O)CCC1CCCCCC12OCCO2.
What is the InChIKey of methoxycarbonyl 3-(1,4-dioxaspiro[4.6]undecan-6-yl)propanoate?
The InChIKey is XPNYJFWYPRJOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c1-17-13(16)20-12(15)7-6-11-5-3-2-4-8-14(11)18-9-10-19-14/h11H,2-10H2,1H3.
What are the key properties of methoxycarbonyl 3-(1,4-dioxaspiro[4.6]undecan-6-yl)propanoate?
methoxycarbonyl 3-(1,4-dioxaspiro[4.6]undecan-6-yl)propanoate has a molecular weight of 286.32 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methoxycarbonyl 3-(1,4-dioxaspiro[4.6]undecan-6-yl)propanoate is sourced from PubChem (CID 10708336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).