benzyl 2-methyl-5-phenoxypent-2-enoate;prop-2-enoic acid

C22H24O5 — CID 174943617

IUPACbenzyl 2-methyl-5-phenoxypent-2-enoate;prop-2-enoic acid
SMILESC=CC(=O)O.CC(=CCCOc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H20O3.C3H4O2/c1-16(9-8-14-21-18-12-6-3-7-13-18)19(20)22-15-17-10-4-2-5-11-17;1-2-3(4)5/h2-7,9-13H,8,14-15H2,1H3;2H,1H2,(H,4,5)
InChIKeyUVMZTFXVDMUTNG-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.40
Rot. Bonds8

About benzyl 2-methyl-5-phenoxypent-2-enoate;prop-2-enoic acid

benzyl 2-methyl-5-phenoxypent-2-enoate;prop-2-enoic acid (PubChem CID 174943617) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is benzyl 2-methyl-5-phenoxypent-2-enoate;prop-2-enoic acid.

Molecular Properties

Compound Namebenzyl 2-methyl-5-phenoxypent-2-enoate;prop-2-enoic acid
PubChem CID174943617
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Namebenzyl 2-methyl-5-phenoxypent-2-enoate;prop-2-enoic acid
SMILESC=CC(=O)O.CC(=CCCOc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H20O3.C3H4O2/c1-16(9-8-14-21-18-12-6-3-7-13-18)19(20)22-15-17-10-4-2-5-11-17;1-2-3(4)5/h2-7,9-13H,8,14-15H2,1H3;2H,1H2,(H,4,5)
InChIKeyUVMZTFXVDMUTNG-UHFFFAOYSA-N
XLogP4.40
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-phenoxyethyl (E)-2-methyl-5-phenoxypent-2-enoate
CID 176610982
2-methyl-5-(2-methyl-5-phenoxypent-2-enoyl)oxypent-2-enoic acid
CID 91283637
2-ethoxyethyl 2-methyl-5-phenoxypent-2-enoate
CID 174222574
2-methyl-5-phenoxypent-2-enamide
CID 135224493
benzyl 2-methyl-4-phenylbut-2-enoate
CID 56992383
benzyl 2-methyloct-2-enoate
CID 154247203
benzyl 4-chloro-2-methylbut-2-enoate
CID 85204494
benzyl 2-methylhenicos-2-enoate
CID 174383758
ethyl 2-methyl-5-phenylmethoxypent-2-enoate
CID 71337058
ethyl (E)-2-methyl-5-phenylmethoxypent-2-enoate
CID 11265152
benzyl hydrogen carbonate;prop-2-enoic acid
CID 68849942
benzyl 2-methylprop-2-enoate;benzyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 158940006

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-5-phenoxypent-2-enoate;prop-2-enoic acid?
The IUPAC name of benzyl 2-methyl-5-phenoxypent-2-enoate;prop-2-enoic acid (CID 174943617) is benzyl 2-methyl-5-phenoxypent-2-enoate;prop-2-enoic acid.
What is the SMILES notation for benzyl 2-methyl-5-phenoxypent-2-enoate;prop-2-enoic acid?
The canonical SMILES for benzyl 2-methyl-5-phenoxypent-2-enoate;prop-2-enoic acid is C=CC(=O)O.CC(=CCCOc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methyl-5-phenoxypent-2-enoate;prop-2-enoic acid?
The InChIKey is UVMZTFXVDMUTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3.C3H4O2/c1-16(9-8-14-21-18-12-6-3-7-13-18)19(20)22-15-17-10-4-2-5-11-17;1-2-3(4)5/h2-7,9-13H,8,14-15H2,1H3;2H,1H2,(H,4,5).
What are the key properties of benzyl 2-methyl-5-phenoxypent-2-enoate;prop-2-enoic acid?
benzyl 2-methyl-5-phenoxypent-2-enoate;prop-2-enoic acid has a molecular weight of 368.43 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-5-phenoxypent-2-enoate;prop-2-enoic acid is sourced from PubChem (CID 174943617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).