ethyl 5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate

C13H22O5 — CID 57192496

IUPACethyl 5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
SMILESCCOC(=O)CCC=C[C@@H]1OC(C)(C)O[C@@H]1CO
InChIInChI=1S/C13H22O5/c1-4-16-12(15)8-6-5-7-10-11(9-14)18-13(2,3)17-10/h5,7,10-11,14H,4,6,8-9H2,1-3H3/t10-,11+/m0/s1
InChIKeyVNQUBYXCAKRZLY-WDEREUQCSA-N
MW258.31 g/mol
LogP1.40
Rot. Bonds6

About ethyl 5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate

ethyl 5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate (PubChem CID 57192496) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is ethyl 5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate.

Molecular Properties

Compound Nameethyl 5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
PubChem CID57192496
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Nameethyl 5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
SMILESCCOC(=O)CCC=C[C@@H]1OC(C)(C)O[C@@H]1CO
InChIInChI=1S/C13H22O5/c1-4-16-12(15)8-6-5-7-10-11(9-14)18-13(2,3)17-10/h5,7,10-11,14H,4,6,8-9H2,1-3H3/t10-,11+/m0/s1
InChIKeyVNQUBYXCAKRZLY-WDEREUQCSA-N
XLogP1.40
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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'}

Analyze ethyl 5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate with MolForge

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Related Compounds

(5R)-5-[(Z,3S)-3-[(2R,3R)-3-buta-1,2-dienyloxiran-2-yl]-3-hydroxyprop-1-enyl]oxolan-2-one
CID 163103939
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
(2R)-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2H-furan-5-one
CID 10846279
(3aR,4R,7S,10Z,11aS)-7-hydroxy-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 11701927
ethyl (E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
CID 22831652
ethyl (E)-5-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-enoate
CID 42612526
2-[(2R,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]acetic acid
CID 44519219
methyl (E,4S)-4-hydroxy-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 101161320
(Z)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)hex-4-enoic acid
CID 101166228
(3aR,4S,9Z,10aS)-4-ethenyl-2,2-dimethyl-4,7,8,10a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxonin-6-one
CID 101504535
methyl (2R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-2-carboxylate
CID 101952795
5-[(E)-2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]oxolan-2-one
CID 102077631

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate?
The IUPAC name of ethyl 5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate (CID 57192496) is ethyl 5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate.
What is the SMILES notation for ethyl 5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate?
The canonical SMILES for ethyl 5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate is CCOC(=O)CCC=C[C@@H]1OC(C)(C)O[C@@H]1CO.
What is the InChIKey of ethyl 5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate?
The InChIKey is VNQUBYXCAKRZLY-WDEREUQCSA-N. The full InChI is InChI=1S/C13H22O5/c1-4-16-12(15)8-6-5-7-10-11(9-14)18-13(2,3)17-10/h5,7,10-11,14H,4,6,8-9H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of ethyl 5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate?
ethyl 5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate has a molecular weight of 258.31 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate is sourced from PubChem (CID 57192496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).