(3-phenoxyphenyl)methyl 3,3-dimethylpent-4-enoate

C20H22O3 — CID 13305232

IUPAC(3-phenoxyphenyl)methyl 3,3-dimethylpent-4-enoate
SMILESC=CC(C)(C)CC(=O)OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C20H22O3/c1-4-20(2,3)14-19(21)22-15-16-9-8-12-18(13-16)23-17-10-6-5-7-11-17/h4-13H,1,14-15H2,2-3H3
InChIKeyRUYFMTUASPQEFD-UHFFFAOYSA-N
MW310.39 g/mol
LogP5.12
Rot. Bonds7

About (3-phenoxyphenyl)methyl 3,3-dimethylpent-4-enoate

(3-phenoxyphenyl)methyl 3,3-dimethylpent-4-enoate (PubChem CID 13305232) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is (3-phenoxyphenyl)methyl 3,3-dimethylpent-4-enoate.

Molecular Properties

Compound Name(3-phenoxyphenyl)methyl 3,3-dimethylpent-4-enoate
PubChem CID13305232
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name(3-phenoxyphenyl)methyl 3,3-dimethylpent-4-enoate
SMILESC=CC(C)(C)CC(=O)OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C20H22O3/c1-4-20(2,3)14-19(21)22-15-16-9-8-12-18(13-16)23-17-10-6-5-7-11-17/h4-13H,1,14-15H2,2-3H3
InChIKeyRUYFMTUASPQEFD-UHFFFAOYSA-N
XLogP5.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.39
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl 3,3-dimethylpent-4-enoate
CID 13236797
(3-phenoxyphenyl)methyl (E)-2-methylbut-2-enoate
CID 91740752
(3-phenoxyphenyl)methyl N-methylcarbamate
CID 23548707
(3-phenoxyphenyl)methyl 3-fluoro-4-phenylbut-3-enoate
CID 54525340
5-O-(2-methylpropyl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
CID 91728129
1-(but-1-en-2-yloxymethyl)-3-phenoxybenzene
CID 21281086
benzyl (3S)-3-methyl-3-(2-phenylethyl)pent-4-enoate
CID 132522279
(3-phenoxyphenyl)methyl 5,6,6-trifluorohex-5-enoate
CID 19793840
(3-phenoxyphenyl)methyl 2-ethyl-4,4-dimethylhexanoate
CID 154979450
[3-[3-(2-methylprop-2-enoyloxymethyl)phenoxy]phenyl]methyl 2-methylprop-2-enoate
CID 177260916
(3-phenoxyphenyl)methyl (2S,3S)-2-amino-3-methylpentanoate
CID 158335765
benzyl 3,3-dimethylhept-6-enoate
CID 158520959

Frequently Asked Questions

What is the IUPAC name of (3-phenoxyphenyl)methyl 3,3-dimethylpent-4-enoate?
The IUPAC name of (3-phenoxyphenyl)methyl 3,3-dimethylpent-4-enoate (CID 13305232) is (3-phenoxyphenyl)methyl 3,3-dimethylpent-4-enoate.
What is the SMILES notation for (3-phenoxyphenyl)methyl 3,3-dimethylpent-4-enoate?
The canonical SMILES for (3-phenoxyphenyl)methyl 3,3-dimethylpent-4-enoate is C=CC(C)(C)CC(=O)OCc1cccc(Oc2ccccc2)c1.
What is the InChIKey of (3-phenoxyphenyl)methyl 3,3-dimethylpent-4-enoate?
The InChIKey is RUYFMTUASPQEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-4-20(2,3)14-19(21)22-15-16-9-8-12-18(13-16)23-17-10-6-5-7-11-17/h4-13H,1,14-15H2,2-3H3.
What are the key properties of (3-phenoxyphenyl)methyl 3,3-dimethylpent-4-enoate?
(3-phenoxyphenyl)methyl 3,3-dimethylpent-4-enoate has a molecular weight of 310.39 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenoxyphenyl)methyl 3,3-dimethylpent-4-enoate is sourced from PubChem (CID 13305232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).