ethyl (Z,3S)-3-hydroxy-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pent-4-enoate

C13H22O5 — CID 154585836

IUPACethyl (Z,3S)-3-hydroxy-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pent-4-enoate
SMILESCCOC(=O)C[C@H](O)/C=C\C1(C)COC(C)(C)O1
InChIInChI=1S/C13H22O5/c1-5-16-11(15)8-10(14)6-7-13(4)9-17-12(2,3)18-13/h6-7,10,14H,5,8-9H2,1-4H3/b7-6-/t10-,13?/m1/s1
InChIKeyAREQCRIOBMCTPL-YFZLQTSFSA-N
MW258.31 g/mol
LogP1.40
Rot. Bonds5

About ethyl (Z,3S)-3-hydroxy-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pent-4-enoate

ethyl (Z,3S)-3-hydroxy-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pent-4-enoate (PubChem CID 154585836) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is ethyl (Z,3S)-3-hydroxy-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pent-4-enoate.

Molecular Properties

Compound Nameethyl (Z,3S)-3-hydroxy-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pent-4-enoate
PubChem CID154585836
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Nameethyl (Z,3S)-3-hydroxy-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pent-4-enoate
SMILESCCOC(=O)C[C@H](O)/C=C\C1(C)COC(C)(C)O1
InChIInChI=1S/C13H22O5/c1-5-16-11(15)8-10(14)6-7-13(4)9-17-12(2,3)18-13/h6-7,10,14H,5,8-9H2,1-4H3/b7-6-/t10-,13?/m1/s1
InChIKeyAREQCRIOBMCTPL-YFZLQTSFSA-N
XLogP1.40
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4S,5S)-5-[(E,3S,5R)-5-hydroxy-3-(methoxymethoxy)hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 10495776
2-[(2R,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]acetic acid
CID 44519219
(4R,5R)-2,2-dimethyl-5-[(1E,3R)-3-methylhexa-1,5-dienyl]-1,3-dioxolane-4-carboxylic acid
CID 102220969
methyl (E,6R)-6-hydroxy-6-[(4S)-2-oxo-1,3-dioxolan-4-yl]hex-4-enoate
CID 134892527
ethyl (Z)-5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
CID 11043441
methyl (E)-2-ethyl-5-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
CID 21364013
methyl (Z)-5-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
CID 53659584
Ethyl 5-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
CID 54401352
ethyl 5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
CID 57192496
methyl (E)-2-ethyl-5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
CID 59100053
ethyl (Z)-5-[(4S,5R)-5-(hydroxymethyl)-2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]pent-4-enoate
CID 70265707
ethyl 5-[(4S,5R)-5-(hydroxymethyl)-2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]pent-4-enoate
CID 70265708

Frequently Asked Questions

What is the IUPAC name of ethyl (Z,3S)-3-hydroxy-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pent-4-enoate?
The IUPAC name of ethyl (Z,3S)-3-hydroxy-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pent-4-enoate (CID 154585836) is ethyl (Z,3S)-3-hydroxy-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pent-4-enoate.
What is the SMILES notation for ethyl (Z,3S)-3-hydroxy-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pent-4-enoate?
The canonical SMILES for ethyl (Z,3S)-3-hydroxy-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pent-4-enoate is CCOC(=O)C[C@H](O)/C=C\C1(C)COC(C)(C)O1.
What is the InChIKey of ethyl (Z,3S)-3-hydroxy-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pent-4-enoate?
The InChIKey is AREQCRIOBMCTPL-YFZLQTSFSA-N. The full InChI is InChI=1S/C13H22O5/c1-5-16-11(15)8-10(14)6-7-13(4)9-17-12(2,3)18-13/h6-7,10,14H,5,8-9H2,1-4H3/b7-6-/t10-,13?/m1/s1.
What are the key properties of ethyl (Z,3S)-3-hydroxy-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pent-4-enoate?
ethyl (Z,3S)-3-hydroxy-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pent-4-enoate has a molecular weight of 258.31 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,3S)-3-hydroxy-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pent-4-enoate is sourced from PubChem (CID 154585836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).