ethyl (Z)-5-[(4S,5R)-5-(hydroxymethyl)-2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]pent-4-enoate

C17H26O5 — CID 70265707

IUPACethyl (Z)-5-[(4S,5R)-5-(hydroxymethyl)-2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]pent-4-enoate
SMILESC=CCC1(CC=C)O[C@@H](/C=C\CCC(=O)OCC)[C@@H](CO)O1
InChIInChI=1S/C17H26O5/c1-4-11-17(12-5-2)21-14(15(13-18)22-17)9-7-8-10-16(19)20-6-3/h4-5,7,9,14-15,18H,1-2,6,8,10-13H2,3H3/b9-7-/t14-,15+/m0/s1
InChIKeyQMTGEJCXDDFROJ-RJXMKIDGSA-N
MW310.39 g/mol
LogP2.51
Rot. Bonds10

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

ethyl (Z)-5-[(4S,5R)-5-(hydroxymethyl)-2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]pent-4-enoate (PubChem CID 70265707) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is ethyl (Z)-5-[(4S,5R)-5-(hydroxymethyl)-2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]pent-4-enoate.

Molecular Properties

Compound Nameethyl (Z)-5-[(4S,5R)-5-(hydroxymethyl)-2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]pent-4-enoate
PubChem CID70265707
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Nameethyl (Z)-5-[(4S,5R)-5-(hydroxymethyl)-2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]pent-4-enoate
SMILESC=CCC1(CC=C)O[C@@H](/C=C\CCC(=O)OCC)[C@@H](CO)O1
InChIInChI=1S/C17H26O5/c1-4-11-17(12-5-2)21-14(15(13-18)22-17)9-7-8-10-16(19)20-6-3/h4-5,7,9,14-15,18H,1-2,6,8,10-13H2,3H3/b9-7-/t14-,15+/m0/s1
InChIKeyQMTGEJCXDDFROJ-RJXMKIDGSA-N
XLogP2.51
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-5-[(4S,5R)-5-(hydroxymethyl)-2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]pent-4-enoate?
The IUPAC name of ethyl (Z)-5-[(4S,5R)-5-(hydroxymethyl)-2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]pent-4-enoate (CID 70265707) is ethyl (Z)-5-[(4S,5R)-5-(hydroxymethyl)-2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]pent-4-enoate.
What is the SMILES notation for ethyl (Z)-5-[(4S,5R)-5-(hydroxymethyl)-2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]pent-4-enoate?
The canonical SMILES for ethyl (Z)-5-[(4S,5R)-5-(hydroxymethyl)-2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]pent-4-enoate is C=CCC1(CC=C)O[C@@H](/C=C\CCC(=O)OCC)[C@@H](CO)O1.
What is the InChIKey of ethyl (Z)-5-[(4S,5R)-5-(hydroxymethyl)-2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]pent-4-enoate?
The InChIKey is QMTGEJCXDDFROJ-RJXMKIDGSA-N. The full InChI is InChI=1S/C17H26O5/c1-4-11-17(12-5-2)21-14(15(13-18)22-17)9-7-8-10-16(19)20-6-3/h4-5,7,9,14-15,18H,1-2,6,8,10-13H2,3H3/b9-7-/t14-,15+/m0/s1.
What are the key properties of ethyl (Z)-5-[(4S,5R)-5-(hydroxymethyl)-2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]pent-4-enoate?
ethyl (Z)-5-[(4S,5R)-5-(hydroxymethyl)-2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]pent-4-enoate has a molecular weight of 310.39 g/mol, XLogP of 2.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-5-[(4S,5R)-5-(hydroxymethyl)-2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]pent-4-enoate is sourced from PubChem (CID 70265707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).