methyl (Z,11R)-11-hydroxy-11-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-9-enoate

C19H32O4 — CID 10980271

IUPACmethyl (Z,11R)-11-hydroxy-11-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-9-enoate
SMILESCC/C=C\C[C@@H]1O[C@H]1[C@H](O)/C=C\CCCCCCCC(=O)OC
InChIInChI=1S/C19H32O4/c1-3-4-10-14-17-19(23-17)16(20)13-11-8-6-5-7-9-12-15-18(21)22-2/h4,10-11,13,16-17,19-20H,3,5-9,12,14-15H2,1-2H3/b10-4-,13-11-/t16-,17+,19+/m1/s1
InChIKeyKZTKMNFHTIHKAU-GFPAZOIASA-N
MW324.46 g/mol
LogP3.93
Rot. Bonds13

About methyl (Z,11R)-11-hydroxy-11-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-9-enoate

methyl (Z,11R)-11-hydroxy-11-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-9-enoate (PubChem CID 10980271) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is methyl (Z,11R)-11-hydroxy-11-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-9-enoate.

Molecular Properties

Compound Namemethyl (Z,11R)-11-hydroxy-11-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-9-enoate
PubChem CID10980271
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Namemethyl (Z,11R)-11-hydroxy-11-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-9-enoate
SMILESCC/C=C\C[C@@H]1O[C@H]1[C@H](O)/C=C\CCCCCCCC(=O)OC
InChIInChI=1S/C19H32O4/c1-3-4-10-14-17-19(23-17)16(20)13-11-8-6-5-7-9-12-15-18(21)22-2/h4,10-11,13,16-17,19-20H,3,5-9,12,14-15H2,1-2H3/b10-4-,13-11-/t16-,17+,19+/m1/s1
InChIKeyKZTKMNFHTIHKAU-GFPAZOIASA-N
XLogP3.93
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (Z,11R)-11-hydroxy-11-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-9-enoate with MolForge

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Related Compounds

methyl (5Z,8Z,10R)-10-hydroxy-10-[(2S,3S)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]deca-5,8-dienoate
CID 10405480
methyl (Z,11S)-11-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-9-enoate
CID 6440118
methyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-dienoate
CID 90971635
methyl (Z)-octadec-15-enoate
CID 12963319
methyl 14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoate
CID 78382159
methyl 11-hydroxy-11-(3-pent-2-enyloxiran-2-yl)undec-10-enoate
CID 162800895
methyl (13Z,16E,19E)-docosa-13,16,19-trienoate
CID 53249236
methyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate
CID 10472831
methyl (9Z,11E,15Z)-13-hydroxyoctadeca-9,11,15-trienoate
CID 10448018
(Z,11R)-11-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid
CID 102387704
methyl (Z)-16-(3-ethyloxiran-2-yl)hexadec-8-enoate
CID 87560636
methyl dodeca-6,9-dienoate
CID 123311078

Frequently Asked Questions

What is the IUPAC name of methyl (Z,11R)-11-hydroxy-11-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-9-enoate?
The IUPAC name of methyl (Z,11R)-11-hydroxy-11-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-9-enoate (CID 10980271) is methyl (Z,11R)-11-hydroxy-11-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-9-enoate.
What is the SMILES notation for methyl (Z,11R)-11-hydroxy-11-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-9-enoate?
The canonical SMILES for methyl (Z,11R)-11-hydroxy-11-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-9-enoate is CC/C=C\C[C@@H]1O[C@H]1[C@H](O)/C=C\CCCCCCCC(=O)OC.
What is the InChIKey of methyl (Z,11R)-11-hydroxy-11-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-9-enoate?
The InChIKey is KZTKMNFHTIHKAU-GFPAZOIASA-N. The full InChI is InChI=1S/C19H32O4/c1-3-4-10-14-17-19(23-17)16(20)13-11-8-6-5-7-9-12-15-18(21)22-2/h4,10-11,13,16-17,19-20H,3,5-9,12,14-15H2,1-2H3/b10-4-,13-11-/t16-,17+,19+/m1/s1.
What are the key properties of methyl (Z,11R)-11-hydroxy-11-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-9-enoate?
methyl (Z,11R)-11-hydroxy-11-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-9-enoate has a molecular weight of 324.46 g/mol, XLogP of 3.93, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,11R)-11-hydroxy-11-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-9-enoate is sourced from PubChem (CID 10980271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).