ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate

C11H18O4 — CID 123537962

IUPACethyl 3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate
SMILESCCOC(=O)C=C[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C11H18O4/c1-4-13-10(12)6-5-9-7-8-14-11(2,3)15-9/h5-6,9H,4,7-8H2,1-3H3/t9-/m1/s1
InChIKeyBYCXWTXFYCMKGO-SECBINFHSA-N
MW214.26 g/mol
LogP1.65
Rot. Bonds3

About ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate

ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate (PubChem CID 123537962) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate
PubChem CID123537962
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl 3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate
SMILESCCOC(=O)C=C[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C11H18O4/c1-4-13-10(12)6-5-9-7-8-14-11(2,3)15-9/h5-6,9H,4,7-8H2,1-3H3/t9-/m1/s1
InChIKeyBYCXWTXFYCMKGO-SECBINFHSA-N
XLogP1.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.65
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

(5S)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one
CID 102347591
ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11458548
(3E,6R,9E,12S,14R)-12-(methoxymethoxy)-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione
CID 11688193
methyl (Z,4S)-4-(oxan-2-yloxy)pent-2-enoate
CID 59560731
ethyl (E)-4-((ethoxycarbonyl)oxy)pent-2-enoate
CID 10856891
(5S,6S)-5,6-Dihydro-5-(methoxymethoxy)-6-methyl-2H-pyran-2-one
CID 10899137
[(2R,3S)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]methyl acetate
CID 10922257
ethyl (E)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11736033
methyl (E)-4-ethoxycarbonyloxyhex-2-enoate
CID 13737894
propan-2-yl (E)-5-(oxan-2-yloxy)pent-2-enoate
CID 14214411
tert-butyl (E,4S)-4-(methoxymethoxy)pent-2-enoate
CID 15383233
ethyl (E)-3-[(4R,6R)-6-methyl-1,3-dioxan-4-yl]prop-2-enoate
CID 15695835

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate (CID 123537962) is ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate is CCOC(=O)C=C[C@@H]1CCOC(C)(C)O1.
What is the InChIKey of ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate?
The InChIKey is BYCXWTXFYCMKGO-SECBINFHSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-13-10(12)6-5-9-7-8-14-11(2,3)15-9/h5-6,9H,4,7-8H2,1-3H3/t9-/m1/s1.
What are the key properties of ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate?
ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate has a molecular weight of 214.26 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate is sourced from PubChem (CID 123537962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).