ethyl (2Z)-2-[(2S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-ylidene]acetate

C14H22O5 — CID 59906166

IUPACethyl (2Z)-2-[(2S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-ylidene]acetate
SMILESCCOC(=O)/C=C1/[C@@H](C)CO[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H22O5/c1-5-16-12(15)6-10-9(2)7-17-13(10)11-8-18-14(3,4)19-11/h6,9,11,13H,5,7-8H2,1-4H3/b10-6-/t9-,11+,13-/m0/s1
InChIKeyNXPZKLPQRZNEMU-PPCKQWAISA-N
MW270.32 g/mol
LogP1.66
Rot. Bonds3

About ethyl (2Z)-2-[(2S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-ylidene]acetate

ethyl (2Z)-2-[(2S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-ylidene]acetate (PubChem CID 59906166) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is ethyl (2Z)-2-[(2S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(2S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-ylidene]acetate
PubChem CID59906166
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Nameethyl (2Z)-2-[(2S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-ylidene]acetate
SMILESCCOC(=O)/C=C1/[C@@H](C)CO[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H22O5/c1-5-16-12(15)6-10-9(2)7-17-13(10)11-8-18-14(3,4)19-11/h6,9,11,13H,5,7-8H2,1-4H3/b10-6-/t9-,11+,13-/m0/s1
InChIKeyNXPZKLPQRZNEMU-PPCKQWAISA-N
XLogP1.66
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2Z)-2-[(2S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[(2S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-ylidene]acetate (CID 59906166) is ethyl (2Z)-2-[(2S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[(2S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[(2S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-ylidene]acetate is CCOC(=O)/C=C1/[C@@H](C)CO[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl (2Z)-2-[(2S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-ylidene]acetate?
The InChIKey is NXPZKLPQRZNEMU-PPCKQWAISA-N. The full InChI is InChI=1S/C14H22O5/c1-5-16-12(15)6-10-9(2)7-17-13(10)11-8-18-14(3,4)19-11/h6,9,11,13H,5,7-8H2,1-4H3/b10-6-/t9-,11+,13-/m0/s1.
What are the key properties of ethyl (2Z)-2-[(2S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-ylidene]acetate?
ethyl (2Z)-2-[(2S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-ylidene]acetate has a molecular weight of 270.32 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(2S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-ylidene]acetate is sourced from PubChem (CID 59906166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).