methyl (Z)-7-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate

C14H24O5 — CID 10401036

IUPACmethyl (Z)-7-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@@H]1OC(C)(C)O[C@@H]1CO
InChIInChI=1S/C14H24O5/c1-14(2)18-11(12(10-15)19-14)8-6-4-5-7-9-13(16)17-3/h4,6,11-12,15H,5,7-10H2,1-3H3/b6-4-/t11-,12+/m0/s1
InChIKeyAYRIICGYSDPXIM-XEGQIGPUSA-N
MW272.34 g/mol
LogP1.79
Rot. Bonds7

About methyl (Z)-7-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate

methyl (Z)-7-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate (PubChem CID 10401036) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is methyl (Z)-7-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate
PubChem CID10401036
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Namemethyl (Z)-7-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@@H]1OC(C)(C)O[C@@H]1CO
InChIInChI=1S/C14H24O5/c1-14(2)18-11(12(10-15)19-14)8-6-4-5-7-9-13(16)17-3/h4,6,11-12,15H,5,7-10H2,1-3H3/b6-4-/t11-,12+/m0/s1
InChIKeyAYRIICGYSDPXIM-XEGQIGPUSA-N
XLogP1.79
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (Z)-7-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate with MolForge

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Related Compounds

2-Arachidonylglycerol
CID 5282280
(2S)-2,3-Dihydroxypropyl (5Z,8Z,11Z,14Z)-5,8,11,14-eicosatetraenoate
CID 16019980
1-Monoarachidin
CID 5282281
3-Arachidonoyl-sn-glycerol
CID 40490622
2-Arachidonoylglycerol, 2-AG
CID 5353310
MG(0:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)
CID 11660820
8(Z),11(Z),14(Z)-Monoeicosatrienoin
CID 53480988
DG(20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
CID 9543951
DG(20:5(5Z,8Z,11Z,14Z,17Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)
CID 9543891
1-Arachidonoyl Glycerol
CID 114672
Glyceryl Eicosapentaenoic acid
CID 25062612
Eicosa-5,8,11,14-tetraenoic acid 1,3-dihydroxypropan-2-yl ester
CID 1541

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate (CID 10401036) is methyl (Z)-7-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate is COC(=O)CCC/C=C\C[C@@H]1OC(C)(C)O[C@@H]1CO.
What is the InChIKey of methyl (Z)-7-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate?
The InChIKey is AYRIICGYSDPXIM-XEGQIGPUSA-N. The full InChI is InChI=1S/C14H24O5/c1-14(2)18-11(12(10-15)19-14)8-6-4-5-7-9-13(16)17-3/h4,6,11-12,15H,5,7-10H2,1-3H3/b6-4-/t11-,12+/m0/s1.
What are the key properties of methyl (Z)-7-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate?
methyl (Z)-7-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate has a molecular weight of 272.34 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate is sourced from PubChem (CID 10401036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).