2-(oxiran-2-ylmethoxymethyl)oxirane;pentyl (Z)-octadec-9-enoate

C29H54O5 — CID 174667937

IUPAC2-(oxiran-2-ylmethoxymethyl)oxirane;pentyl (Z)-octadec-9-enoate
SMILESC(OCC1CO1)C1CO1.CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCC
InChIInChI=1S/C23H44O2.C6H10O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(24)25-22-20-6-4-2;1(5-3-8-5)7-2-6-4-9-6/h12-13H,3-11,14-22H2,1-2H3;5-6H,1-4H2/b13-12-;
InChIKeyLGHGDRWCFPNJRV-USGGBSEESA-N
MW482.75 g/mol
LogP7.56
Rot. Bonds23

About 2-(oxiran-2-ylmethoxymethyl)oxirane;pentyl (Z)-octadec-9-enoate

2-(oxiran-2-ylmethoxymethyl)oxirane;pentyl (Z)-octadec-9-enoate (PubChem CID 174667937) has the molecular formula C29H54O5 and a molecular weight of 482.75 g/mol. Its IUPAC name is 2-(oxiran-2-ylmethoxymethyl)oxirane;pentyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-(oxiran-2-ylmethoxymethyl)oxirane;pentyl (Z)-octadec-9-enoate
PubChem CID174667937
Molecular FormulaC29H54O5
Molecular Weight482.75 g/mol
Exact Mass482.40
IUPAC Name2-(oxiran-2-ylmethoxymethyl)oxirane;pentyl (Z)-octadec-9-enoate
SMILESC(OCC1CO1)C1CO1.CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCC
InChIInChI=1S/C23H44O2.C6H10O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(24)25-22-20-6-4-2;1(5-3-8-5)7-2-6-4-9-6/h12-13H,3-11,14-22H2,1-2H3;5-6H,1-4H2/b13-12-;
InChIKeyLGHGDRWCFPNJRV-USGGBSEESA-N
XLogP7.56
TPSA60.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.75
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

oxiran-2-ylmethyl (Z)-tetradec-9-enoate
CID 171784698
[(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 92852361
oxiran-2-ylmethyl (E)-undec-5-enoate
CID 102240282
octyl (E)-icos-9-enoate
CID 44611210
octadecyl (Z)-hexadec-9-enoate
CID 5365187
tetratriacontyl icos-13-enoate
CID 166098019
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
tetradecyl (Z)-docos-13-enoate
CID 57485367

Frequently Asked Questions

What is the IUPAC name of 2-(oxiran-2-ylmethoxymethyl)oxirane;pentyl (Z)-octadec-9-enoate?
The IUPAC name of 2-(oxiran-2-ylmethoxymethyl)oxirane;pentyl (Z)-octadec-9-enoate (CID 174667937) is 2-(oxiran-2-ylmethoxymethyl)oxirane;pentyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-(oxiran-2-ylmethoxymethyl)oxirane;pentyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-(oxiran-2-ylmethoxymethyl)oxirane;pentyl (Z)-octadec-9-enoate is C(OCC1CO1)C1CO1.CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCC.
What is the InChIKey of 2-(oxiran-2-ylmethoxymethyl)oxirane;pentyl (Z)-octadec-9-enoate?
The InChIKey is LGHGDRWCFPNJRV-USGGBSEESA-N. The full InChI is InChI=1S/C23H44O2.C6H10O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(24)25-22-20-6-4-2;1(5-3-8-5)7-2-6-4-9-6/h12-13H,3-11,14-22H2,1-2H3;5-6H,1-4H2/b13-12-;.
What are the key properties of 2-(oxiran-2-ylmethoxymethyl)oxirane;pentyl (Z)-octadec-9-enoate?
2-(oxiran-2-ylmethoxymethyl)oxirane;pentyl (Z)-octadec-9-enoate has a molecular weight of 482.75 g/mol, XLogP of 7.56, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxiran-2-ylmethoxymethyl)oxirane;pentyl (Z)-octadec-9-enoate is sourced from PubChem (CID 174667937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).