4-(3-methylphenoxy)pentan-2-yl 2-diazoacetate

C14H18N2O3 — CID 101142901

IUPAC4-(3-methylphenoxy)pentan-2-yl 2-diazoacetate
SMILESCc1cccc(OC(C)CC(C)OC(=O)C=[N+]=[N-])c1
InChIInChI=1S/C14H18N2O3/c1-10-5-4-6-13(7-10)18-11(2)8-12(3)19-14(17)9-16-15/h4-7,9,11-12H,8H2,1-3H3
InChIKeyNMQCTXMMVQAJAD-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.38
Rot. Bonds6

About 4-(3-methylphenoxy)pentan-2-yl 2-diazoacetate

4-(3-methylphenoxy)pentan-2-yl 2-diazoacetate (PubChem CID 101142901) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-(3-methylphenoxy)pentan-2-yl 2-diazoacetate.

Molecular Properties

Compound Name4-(3-methylphenoxy)pentan-2-yl 2-diazoacetate
PubChem CID101142901
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-(3-methylphenoxy)pentan-2-yl 2-diazoacetate
SMILESCc1cccc(OC(C)CC(C)OC(=O)C=[N+]=[N-])c1
InChIInChI=1S/C14H18N2O3/c1-10-5-4-6-13(7-10)18-11(2)8-12(3)19-14(17)9-16-15/h4-7,9,11-12H,8H2,1-3H3
InChIKeyNMQCTXMMVQAJAD-UHFFFAOYSA-N
XLogP2.38
TPSA71.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-hexan-2-yloxy-3-methylbenzene
CID 58153502
methyl 2-amino-2-methyl-4-(3-methylphenoxy)pentanoate
CID 64708498
1-amino-3-(3-methylphenoxy)butan-2-one
CID 82401994
butan-2-yl (E)-3-(3-butan-2-yloxyphenyl)prop-2-enoate
CID 130331829
2-methyl-3-(methylamino)-N-[2-(3-methylphenoxy)propyl]propanamide;hydrochloride
CID 119804933
4-(3-methylphenoxy)-N-propan-2-ylpentan-1-amine
CID 62452888
1-methoxy-3-(4-methylpentan-2-yloxy)benzene
CID 102109501
(2S)-2-(3-methylphenoxy)butanedioic acid
CID 141249826
2-(3-methylphenoxy)butanoic acid
CID 4778922
3-[(2S)-1-methoxypropan-2-yl]oxy-5-(3-methylphenoxy)benzamide
CID 141115227
N-[2-(ethylamino)ethyl]-2-(3-methylphenoxy)propanamide
CID 119504615
2-chloro-2-(3-methylphenoxy)ethanol
CID 70372879

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenoxy)pentan-2-yl 2-diazoacetate?
The IUPAC name of 4-(3-methylphenoxy)pentan-2-yl 2-diazoacetate (CID 101142901) is 4-(3-methylphenoxy)pentan-2-yl 2-diazoacetate.
What is the SMILES notation for 4-(3-methylphenoxy)pentan-2-yl 2-diazoacetate?
The canonical SMILES for 4-(3-methylphenoxy)pentan-2-yl 2-diazoacetate is Cc1cccc(OC(C)CC(C)OC(=O)C=[N+]=[N-])c1.
What is the InChIKey of 4-(3-methylphenoxy)pentan-2-yl 2-diazoacetate?
The InChIKey is NMQCTXMMVQAJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10-5-4-6-13(7-10)18-11(2)8-12(3)19-14(17)9-16-15/h4-7,9,11-12H,8H2,1-3H3.
What are the key properties of 4-(3-methylphenoxy)pentan-2-yl 2-diazoacetate?
4-(3-methylphenoxy)pentan-2-yl 2-diazoacetate has a molecular weight of 262.31 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenoxy)pentan-2-yl 2-diazoacetate is sourced from PubChem (CID 101142901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).