2-[2-[2-methyl-3-(2-oxohexyl)phenyl]acetyl]oxyethyl prop-2-enoate

C20H26O5 — CID 161013627

IUPAC2-[2-[2-methyl-3-(2-oxohexyl)phenyl]acetyl]oxyethyl prop-2-enoate
SMILESC=CC(=O)OCCOC(=O)Cc1cccc(CC(=O)CCCC)c1C
InChIInChI=1S/C20H26O5/c1-4-6-10-18(21)13-16-8-7-9-17(15(16)3)14-20(23)25-12-11-24-19(22)5-2/h5,7-9H,2,4,6,10-14H2,1,3H3
InChIKeyMNEALCGUBRVLNZ-UHFFFAOYSA-N
MW346.42 g/mol
LogP3.11
Rot. Bonds11

About 2-[2-[2-methyl-3-(2-oxohexyl)phenyl]acetyl]oxyethyl prop-2-enoate

2-[2-[2-methyl-3-(2-oxohexyl)phenyl]acetyl]oxyethyl prop-2-enoate (PubChem CID 161013627) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is 2-[2-[2-methyl-3-(2-oxohexyl)phenyl]acetyl]oxyethyl prop-2-enoate.

Molecular Properties

Compound Name2-[2-[2-methyl-3-(2-oxohexyl)phenyl]acetyl]oxyethyl prop-2-enoate
PubChem CID161013627
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name2-[2-[2-methyl-3-(2-oxohexyl)phenyl]acetyl]oxyethyl prop-2-enoate
SMILESC=CC(=O)OCCOC(=O)Cc1cccc(CC(=O)CCCC)c1C
InChIInChI=1S/C20H26O5/c1-4-6-10-18(21)13-16-8-7-9-17(15(16)3)14-20(23)25-12-11-24-19(22)5-2/h5,7-9H,2,4,6,10-14H2,1,3H3
InChIKeyMNEALCGUBRVLNZ-UHFFFAOYSA-N
XLogP3.11
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-nonylphenyl)ethyl prop-2-enoate
CID 67822598
butyl prop-2-enoate;1,2-xylene
CID 70409011
2-[2-[3-[2,2-bis[[2-methyl-3-(2-prop-2-enoyloxyethoxycarbonylamino)phenyl]carbamoyloxymethyl]butoxycarbonylamino]-2-methylphenyl]acetyl]oxyethyl prop-2-enoate
CID 159481208
phthalic acid;2-prop-2-enoyloxyethyl octadecanoate
CID 159282243
6-O-[2-[[5-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]naphthalen-1-yl]carbamoyloxy]ethyl] 1-O-[2-[2-[5-(2-prop-2-enoyloxyethoxycarbonylamino)naphthalen-1-yl]acetyl]oxyethyl] hexanedioate
CID 160664260
ethyl 2-[2-methyl-3-(3-oxopropyl)phenyl]acetate
CID 134632303
2-(2-propylphenoxy)ethyl prop-2-enoate
CID 154077444
butyl prop-2-enoate;bis(ethyl prop-2-enoate)
CID 174617066
6-prop-2-enoyloxyhexyl octanoate
CID 54500825
2-prop-2-enoyloxyethyl 2-methylidenehexanoate
CID 56994433
butyl prop-2-enoate;styrene
CID 68545727
2-prop-2-enoyloxyethyl 4-phenylbutanoate
CID 66685598

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-methyl-3-(2-oxohexyl)phenyl]acetyl]oxyethyl prop-2-enoate?
The IUPAC name of 2-[2-[2-methyl-3-(2-oxohexyl)phenyl]acetyl]oxyethyl prop-2-enoate (CID 161013627) is 2-[2-[2-methyl-3-(2-oxohexyl)phenyl]acetyl]oxyethyl prop-2-enoate.
What is the SMILES notation for 2-[2-[2-methyl-3-(2-oxohexyl)phenyl]acetyl]oxyethyl prop-2-enoate?
The canonical SMILES for 2-[2-[2-methyl-3-(2-oxohexyl)phenyl]acetyl]oxyethyl prop-2-enoate is C=CC(=O)OCCOC(=O)Cc1cccc(CC(=O)CCCC)c1C.
What is the InChIKey of 2-[2-[2-methyl-3-(2-oxohexyl)phenyl]acetyl]oxyethyl prop-2-enoate?
The InChIKey is MNEALCGUBRVLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5/c1-4-6-10-18(21)13-16-8-7-9-17(15(16)3)14-20(23)25-12-11-24-19(22)5-2/h5,7-9H,2,4,6,10-14H2,1,3H3.
What are the key properties of 2-[2-[2-methyl-3-(2-oxohexyl)phenyl]acetyl]oxyethyl prop-2-enoate?
2-[2-[2-methyl-3-(2-oxohexyl)phenyl]acetyl]oxyethyl prop-2-enoate has a molecular weight of 346.42 g/mol, XLogP of 3.11, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-methyl-3-(2-oxohexyl)phenyl]acetyl]oxyethyl prop-2-enoate is sourced from PubChem (CID 161013627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).