2-methyl-2-[(2-undecylphenoxy)methyl]oxirane

C21H34O2 — CID 101312376

IUPAC2-methyl-2-[(2-undecylphenoxy)methyl]oxirane
SMILESCCCCCCCCCCCc1ccccc1OCC1(C)CO1
InChIInChI=1S/C21H34O2/c1-3-4-5-6-7-8-9-10-11-14-19-15-12-13-16-20(19)22-17-21(2)18-23-21/h12-13,15-16H,3-11,14,17-18H2,1-2H3
InChIKeyLDNVYWAQNUARBY-UHFFFAOYSA-N
MW318.50 g/mol
LogP5.93
Rot. Bonds13

About 2-methyl-2-[(2-undecylphenoxy)methyl]oxirane

2-methyl-2-[(2-undecylphenoxy)methyl]oxirane (PubChem CID 101312376) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is 2-methyl-2-[(2-undecylphenoxy)methyl]oxirane.

Molecular Properties

Compound Name2-methyl-2-[(2-undecylphenoxy)methyl]oxirane
PubChem CID101312376
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name2-methyl-2-[(2-undecylphenoxy)methyl]oxirane
SMILESCCCCCCCCCCCc1ccccc1OCC1(C)CO1
InChIInChI=1S/C21H34O2/c1-3-4-5-6-7-8-9-10-11-14-19-15-12-13-16-20(19)22-17-21(2)18-23-21/h12-13,15-16H,3-11,14,17-18H2,1-2H3
InChIKeyLDNVYWAQNUARBY-UHFFFAOYSA-N
XLogP5.93
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[[2-[(E)-octadec-11-enyl]phenoxy]methyl]oxirane
CID 101313278
2-[[2-[(E)-heptadec-12-enyl]phenoxy]methyl]-2-methyloxirane
CID 101313180
2-[[2-[(E)-hexadec-11-enyl]phenoxy]methyl]-2-methyloxirane
CID 101313086
2-[[2-[(E)-heptadec-3-enyl]phenoxy]methyl]-2-methyloxirane
CID 101313171
2-methyl-2-[(2-tridec-12-enylphenoxy)methyl]oxirane
CID 101312846
2-[[2-[(E)-dec-2-enyl]phenoxy]methyl]-2-methyloxirane
CID 101312647
1-decyl-2-ethoxybenzene
CID 175243335
1-octadecoxy-2-tridecylbenzene
CID 139667656
1-heptyl-2-octadecoxybenzene
CID 139667653
2-[2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl]acetic acid
CID 87485339
1-butyl-2-nonoxybenzene
CID 118255282
1-(2-octylphenoxy)propan-2-ol
CID 142740915

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(2-undecylphenoxy)methyl]oxirane?
The IUPAC name of 2-methyl-2-[(2-undecylphenoxy)methyl]oxirane (CID 101312376) is 2-methyl-2-[(2-undecylphenoxy)methyl]oxirane.
What is the SMILES notation for 2-methyl-2-[(2-undecylphenoxy)methyl]oxirane?
The canonical SMILES for 2-methyl-2-[(2-undecylphenoxy)methyl]oxirane is CCCCCCCCCCCc1ccccc1OCC1(C)CO1.
What is the InChIKey of 2-methyl-2-[(2-undecylphenoxy)methyl]oxirane?
The InChIKey is LDNVYWAQNUARBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2/c1-3-4-5-6-7-8-9-10-11-14-19-15-12-13-16-20(19)22-17-21(2)18-23-21/h12-13,15-16H,3-11,14,17-18H2,1-2H3.
What are the key properties of 2-methyl-2-[(2-undecylphenoxy)methyl]oxirane?
2-methyl-2-[(2-undecylphenoxy)methyl]oxirane has a molecular weight of 318.50 g/mol, XLogP of 5.93, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2-undecylphenoxy)methyl]oxirane is sourced from PubChem (CID 101312376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).