oxiran-2-ylmethyl 2-methylidenetetradec-3-enoate

C18H30O3 — CID 156787932

IUPACoxiran-2-ylmethyl 2-methylidenetetradec-3-enoate
SMILESC=C(C=CCCCCCCCCCC)C(=O)OCC1CO1
InChIInChI=1S/C18H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-16(2)18(19)21-15-17-14-20-17/h12-13,17H,2-11,14-15H2,1H3
InChIKeyOTSSXBMDVYNAQL-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.57
Rot. Bonds13

About oxiran-2-ylmethyl 2-methylidenetetradec-3-enoate

oxiran-2-ylmethyl 2-methylidenetetradec-3-enoate (PubChem CID 156787932) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is oxiran-2-ylmethyl 2-methylidenetetradec-3-enoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 2-methylidenetetradec-3-enoate
PubChem CID156787932
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Nameoxiran-2-ylmethyl 2-methylidenetetradec-3-enoate
SMILESC=C(C=CCCCCCCCCCC)C(=O)OCC1CO1
InChIInChI=1S/C18H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-16(2)18(19)21-15-17-14-20-17/h12-13,17H,2-11,14-15H2,1H3
InChIKeyOTSSXBMDVYNAQL-UHFFFAOYSA-N
XLogP4.57
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

oxiran-2-ylmethyl 2-methylidenetetradecanoate
CID 22459422
(E)-N,N-bis(oxiran-2-ylmethyl)dec-2-enamide
CID 88736405
oxiran-2-ylmethyl (E)-undec-5-enoate
CID 102240282
oxiran-2-ylmethyl 12-methoxyoctadec-2-enoate
CID 139807441
oxiran-2-ylmethyl (Z)-tetradec-9-enoate
CID 171784698
[(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 92852361
O-(oxiran-2-ylmethyl) 12-methyloctadec-2-enethioate
CID 139807445
formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159353031
(E)-2-methylidenehexadec-3-enoic acid
CID 87166223
(Z)-2-methylidenedodec-3-enoic acid
CID 88589048
2-[[(E)-heptadec-1-enoxy]methyl]oxirane
CID 21225255
2-(oct-1-enoxymethyl)oxirane
CID 57286562

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 2-methylidenetetradec-3-enoate?
The IUPAC name of oxiran-2-ylmethyl 2-methylidenetetradec-3-enoate (CID 156787932) is oxiran-2-ylmethyl 2-methylidenetetradec-3-enoate.
What is the SMILES notation for oxiran-2-ylmethyl 2-methylidenetetradec-3-enoate?
The canonical SMILES for oxiran-2-ylmethyl 2-methylidenetetradec-3-enoate is C=C(C=CCCCCCCCCCC)C(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl 2-methylidenetetradec-3-enoate?
The InChIKey is OTSSXBMDVYNAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-16(2)18(19)21-15-17-14-20-17/h12-13,17H,2-11,14-15H2,1H3.
What are the key properties of oxiran-2-ylmethyl 2-methylidenetetradec-3-enoate?
oxiran-2-ylmethyl 2-methylidenetetradec-3-enoate has a molecular weight of 294.44 g/mol, XLogP of 4.57, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 2-methylidenetetradec-3-enoate is sourced from PubChem (CID 156787932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).