(2-nonylphenyl) 2-methyl-4-(oxiran-2-yl)but-2-enoate

C22H32O3 — CID 139648837

IUPAC(2-nonylphenyl) 2-methyl-4-(oxiran-2-yl)but-2-enoate
SMILESCCCCCCCCCc1ccccc1OC(=O)C(C)=CCC1CO1
InChIInChI=1S/C22H32O3/c1-3-4-5-6-7-8-9-12-19-13-10-11-14-21(19)25-22(23)18(2)15-16-20-17-24-20/h10-11,13-15,20H,3-9,12,16-17H2,1-2H3
InChIKeyBFIPZWSKGCJFHG-UHFFFAOYSA-N
MW344.50 g/mol
LogP5.62
Rot. Bonds12

About (2-nonylphenyl) 2-methyl-4-(oxiran-2-yl)but-2-enoate

(2-nonylphenyl) 2-methyl-4-(oxiran-2-yl)but-2-enoate (PubChem CID 139648837) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (2-nonylphenyl) 2-methyl-4-(oxiran-2-yl)but-2-enoate.

Molecular Properties

Compound Name(2-nonylphenyl) 2-methyl-4-(oxiran-2-yl)but-2-enoate
PubChem CID139648837
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(2-nonylphenyl) 2-methyl-4-(oxiran-2-yl)but-2-enoate
SMILESCCCCCCCCCc1ccccc1OC(=O)C(C)=CCC1CO1
InChIInChI=1S/C22H32O3/c1-3-4-5-6-7-8-9-12-19-13-10-11-14-21(19)25-22(23)18(2)15-16-20-17-24-20/h10-11,13-15,20H,3-9,12,16-17H2,1-2H3
InChIKeyBFIPZWSKGCJFHG-UHFFFAOYSA-N
XLogP5.62
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.62
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2-octadecylphenyl) 2-methylprop-2-enoate
CID 141143341
(2-hexylphenyl) propanoate
CID 173224312
(2-ethylphenyl) (2-heptylphenyl) carbonate
CID 67179908
(2-pentylphenyl) hydrogen carbonate
CID 66866102
(2-nonylphenyl) prop-2-enoate;oxirane
CID 87854585
(2-hexadecylphenyl) prop-2-enoate
CID 141143244
methanol;2-(2-nonylphenoxy)oxirane
CID 88727067
(2-methylphenyl) (2-octylphenyl) carbonate
CID 67181635
2-[[2-[(E)-heptadec-11-enyl]phenoxy]methyl]oxirane
CID 101313131
2-[[2-[(E)-octadec-12-enyl]phenoxy]methyl]oxirane
CID 101313228
1-ethoxy-2-nonylbenzene;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 88512513
ethyl (2-heptylphenyl) carbonate
CID 67181360

Frequently Asked Questions

What is the IUPAC name of (2-nonylphenyl) 2-methyl-4-(oxiran-2-yl)but-2-enoate?
The IUPAC name of (2-nonylphenyl) 2-methyl-4-(oxiran-2-yl)but-2-enoate (CID 139648837) is (2-nonylphenyl) 2-methyl-4-(oxiran-2-yl)but-2-enoate.
What is the SMILES notation for (2-nonylphenyl) 2-methyl-4-(oxiran-2-yl)but-2-enoate?
The canonical SMILES for (2-nonylphenyl) 2-methyl-4-(oxiran-2-yl)but-2-enoate is CCCCCCCCCc1ccccc1OC(=O)C(C)=CCC1CO1.
What is the InChIKey of (2-nonylphenyl) 2-methyl-4-(oxiran-2-yl)but-2-enoate?
The InChIKey is BFIPZWSKGCJFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3/c1-3-4-5-6-7-8-9-12-19-13-10-11-14-21(19)25-22(23)18(2)15-16-20-17-24-20/h10-11,13-15,20H,3-9,12,16-17H2,1-2H3.
What are the key properties of (2-nonylphenyl) 2-methyl-4-(oxiran-2-yl)but-2-enoate?
(2-nonylphenyl) 2-methyl-4-(oxiran-2-yl)but-2-enoate has a molecular weight of 344.50 g/mol, XLogP of 5.62, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nonylphenyl) 2-methyl-4-(oxiran-2-yl)but-2-enoate is sourced from PubChem (CID 139648837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).