ethyl (E)-3-[(4R)-1,5-dioxaspiro[5.5]undecan-4-yl]prop-2-enoate

C14H22O4 — CID 155931299

IUPACethyl (E)-3-[(4R)-1,5-dioxaspiro[5.5]undecan-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1CCOC2(CCCCC2)O1
InChIInChI=1S/C14H22O4/c1-2-16-13(15)7-6-12-8-11-17-14(18-12)9-4-3-5-10-14/h6-7,12H,2-5,8-11H2,1H3/b7-6+/t12-/m0/s1
InChIKeyJCHGAKVWERMOCT-SYTKJHMZSA-N
MW254.33 g/mol
LogP2.57
Rot. Bonds3

About ethyl (E)-3-[(4R)-1,5-dioxaspiro[5.5]undecan-4-yl]prop-2-enoate

ethyl (E)-3-[(4R)-1,5-dioxaspiro[5.5]undecan-4-yl]prop-2-enoate (PubChem CID 155931299) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl (E)-3-[(4R)-1,5-dioxaspiro[5.5]undecan-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(4R)-1,5-dioxaspiro[5.5]undecan-4-yl]prop-2-enoate
PubChem CID155931299
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nameethyl (E)-3-[(4R)-1,5-dioxaspiro[5.5]undecan-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1CCOC2(CCCCC2)O1
InChIInChI=1S/C14H22O4/c1-2-16-13(15)7-6-12-8-11-17-14(18-12)9-4-3-5-10-14/h6-7,12H,2-5,8-11H2,1H3/b7-6+/t12-/m0/s1
InChIKeyJCHGAKVWERMOCT-SYTKJHMZSA-N
XLogP2.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[(4R)-1,5-dioxaspiro[5.5]undecan-4-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(4R)-1,5-dioxaspiro[5.5]undecan-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(4R)-1,5-dioxaspiro[5.5]undecan-4-yl]prop-2-enoate (CID 155931299) is ethyl (E)-3-[(4R)-1,5-dioxaspiro[5.5]undecan-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(4R)-1,5-dioxaspiro[5.5]undecan-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(4R)-1,5-dioxaspiro[5.5]undecan-4-yl]prop-2-enoate is CCOC(=O)/C=C/[C@H]1CCOC2(CCCCC2)O1.
What is the InChIKey of ethyl (E)-3-[(4R)-1,5-dioxaspiro[5.5]undecan-4-yl]prop-2-enoate?
The InChIKey is JCHGAKVWERMOCT-SYTKJHMZSA-N. The full InChI is InChI=1S/C14H22O4/c1-2-16-13(15)7-6-12-8-11-17-14(18-12)9-4-3-5-10-14/h6-7,12H,2-5,8-11H2,1H3/b7-6+/t12-/m0/s1.
What are the key properties of ethyl (E)-3-[(4R)-1,5-dioxaspiro[5.5]undecan-4-yl]prop-2-enoate?
ethyl (E)-3-[(4R)-1,5-dioxaspiro[5.5]undecan-4-yl]prop-2-enoate has a molecular weight of 254.33 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(4R)-1,5-dioxaspiro[5.5]undecan-4-yl]prop-2-enoate is sourced from PubChem (CID 155931299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).