ethyl (E,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate

C14H24O4 — CID 10587180

IUPACethyl (E,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate
SMILESCCOC(=O)/C=C/C[C@H](C)[C@H]1CCOC(C)(C)O1
InChIInChI=1S/C14H24O4/c1-5-16-13(15)8-6-7-11(2)12-9-10-17-14(3,4)18-12/h6,8,11-12H,5,7,9-10H2,1-4H3/b8-6+/t11-,12+/m0/s1
InChIKeyDXKVZDOEFIXECM-TXBNAWBVSA-N
MW256.34 g/mol
LogP2.67
Rot. Bonds5

About ethyl (E,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate

ethyl (E,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate (PubChem CID 10587180) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is ethyl (E,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate.

Molecular Properties

Compound Nameethyl (E,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate
PubChem CID10587180
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Nameethyl (E,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate
SMILESCCOC(=O)/C=C/C[C@H](C)[C@H]1CCOC(C)(C)O1
InChIInChI=1S/C14H24O4/c1-5-16-13(15)8-6-7-11(2)12-9-10-17-14(3,4)18-12/h6,8,11-12H,5,7,9-10H2,1-4H3/b8-6+/t11-,12+/m0/s1
InChIKeyDXKVZDOEFIXECM-TXBNAWBVSA-N
XLogP2.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.67
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate?
The IUPAC name of ethyl (E,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate (CID 10587180) is ethyl (E,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate.
What is the SMILES notation for ethyl (E,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate?
The canonical SMILES for ethyl (E,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate is CCOC(=O)/C=C/C[C@H](C)[C@H]1CCOC(C)(C)O1.
What is the InChIKey of ethyl (E,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate?
The InChIKey is DXKVZDOEFIXECM-TXBNAWBVSA-N. The full InChI is InChI=1S/C14H24O4/c1-5-16-13(15)8-6-7-11(2)12-9-10-17-14(3,4)18-12/h6,8,11-12H,5,7,9-10H2,1-4H3/b8-6+/t11-,12+/m0/s1.
What are the key properties of ethyl (E,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate?
ethyl (E,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate has a molecular weight of 256.34 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate is sourced from PubChem (CID 10587180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).