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

C19H34O4 — CID 6440118

IUPACmethyl (Z,11S)-11-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-9-enoate
SMILESCCCCC[C@H]1O[C@@H]1[C@@H](O)/C=C\CCCCCCCC(=O)OC
InChIInChI=1S/C19H34O4/c1-3-4-10-14-17-19(23-17)16(20)13-11-8-6-5-7-9-12-15-18(21)22-2/h11,13,16-17,19-20H,3-10,12,14-15H2,1-2H3/b13-11-/t16-,17+,19+/m0/s1
InChIKeyKUCGUAVQKWTIDU-OEWRHQHNSA-N
MW326.48 g/mol
LogP4.15
Rot. Bonds14

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

methyl (Z,11S)-11-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-9-enoate (PubChem CID 6440118) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is methyl (Z,11S)-11-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-9-enoate.

Molecular Properties

Compound Namemethyl (Z,11S)-11-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-9-enoate
PubChem CID6440118
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Namemethyl (Z,11S)-11-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-9-enoate
SMILESCCCCC[C@H]1O[C@@H]1[C@@H](O)/C=C\CCCCCCCC(=O)OC
InChIInChI=1S/C19H34O4/c1-3-4-10-14-17-19(23-17)16(20)13-11-8-6-5-7-9-12-15-18(21)22-2/h11,13,16-17,19-20H,3-10,12,14-15H2,1-2H3/b13-11-/t16-,17+,19+/m0/s1
InChIKeyKUCGUAVQKWTIDU-OEWRHQHNSA-N
XLogP4.15
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.15
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,11S)-11-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-9-enoate with MolForge

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Related Compounds

(Z,11R)-11-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid
CID 102387704
methyl (Z,11R)-11-hydroxy-11-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-9-enoate
CID 10980271
4-[3-[(Z)-1-hydroxydodec-2-enyl]oxiran-2-yl]butanoic acid
CID 156679528
methyl 9-hydroxyhexadec-7-enoate
CID 73069311
methyl 8-[3-[(Z)-oct-2-enoyl]oxiran-2-yl]octanoate
CID 156679660
methyl heptadecanoate;methyl (Z)-hexadec-9-enoate;methyl (E)-hexadec-9-enoate;methyl 8-(3-hexyloxiran-2-yl)octanoate;methyl (Z)-16-hydroxyhexadec-9-enoate;methyl (E)-16-hydroxyhexadec-9-enoate;methyl 8-[3-(6-hydroxyhexyl)oxiran-2-yl]octanoate;methyl 9-hydroxyoctadecanoate;methyl octadecanoate;methyl 9,10,16-trihydroxyhexadecanoate
CID 159203057
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (E)-octadec-7-enoate
CID 5364440
methyl (E)-octadec-12-enoate
CID 5364503

Frequently Asked Questions

What is the IUPAC name of methyl (Z,11S)-11-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-9-enoate?
The IUPAC name of methyl (Z,11S)-11-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-9-enoate (CID 6440118) is methyl (Z,11S)-11-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-9-enoate.
What is the SMILES notation for methyl (Z,11S)-11-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-9-enoate?
The canonical SMILES for methyl (Z,11S)-11-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-9-enoate is CCCCC[C@H]1O[C@@H]1[C@@H](O)/C=C\CCCCCCCC(=O)OC.
What is the InChIKey of methyl (Z,11S)-11-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-9-enoate?
The InChIKey is KUCGUAVQKWTIDU-OEWRHQHNSA-N. The full InChI is InChI=1S/C19H34O4/c1-3-4-10-14-17-19(23-17)16(20)13-11-8-6-5-7-9-12-15-18(21)22-2/h11,13,16-17,19-20H,3-10,12,14-15H2,1-2H3/b13-11-/t16-,17+,19+/m0/s1.
What are the key properties of methyl (Z,11S)-11-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-9-enoate?
methyl (Z,11S)-11-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-9-enoate has a molecular weight of 326.48 g/mol, XLogP of 4.15, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,11S)-11-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-9-enoate is sourced from PubChem (CID 6440118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).