ethyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enoate

C13H20O4 — CID 10633792

IUPACethyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C13H20O4/c1-2-15-12(14)7-6-11-10-16-13(17-11)8-4-3-5-9-13/h6-7,11H,2-5,8-10H2,1H3/b7-6+/t11-/m0/s1
InChIKeyIBMPGUKZRLQGSH-MLRMMBSGSA-N
MW240.30 g/mol
LogP2.18
Rot. Bonds3

About ethyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enoate

ethyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enoate (PubChem CID 10633792) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enoate
PubChem CID10633792
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nameethyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C13H20O4/c1-2-15-12(14)7-6-11-10-16-13(17-11)8-4-3-5-9-13/h6-7,11H,2-5,8-10H2,1H3/b7-6+/t11-/m0/s1
InChIKeyIBMPGUKZRLQGSH-MLRMMBSGSA-N
XLogP2.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enoate (CID 10633792) is ethyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enoate is CCOC(=O)/C=C/[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of ethyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enoate?
The InChIKey is IBMPGUKZRLQGSH-MLRMMBSGSA-N. The full InChI is InChI=1S/C13H20O4/c1-2-15-12(14)7-6-11-10-16-13(17-11)8-4-3-5-9-13/h6-7,11H,2-5,8-10H2,1H3/b7-6+/t11-/m0/s1.
What are the key properties of ethyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enoate?
ethyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enoate has a molecular weight of 240.30 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enoate is sourced from PubChem (CID 10633792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).