2-methyl-5-(2-methyl-5-phenoxypent-2-enoyl)oxypent-2-enoic acid

C18H22O5 — CID 91283637

IUPAC2-methyl-5-(2-methyl-5-phenoxypent-2-enoyl)oxypent-2-enoic acid
SMILESCC(=CCCOC(=O)C(C)=CCCOc1ccccc1)C(=O)O
InChIInChI=1S/C18H22O5/c1-14(17(19)20)8-6-13-23-18(21)15(2)9-7-12-22-16-10-4-3-5-11-16/h3-5,8-11H,6-7,12-13H2,1-2H3,(H,19,20)
InChIKeyWMZYMGXEOOMISO-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.37
Rot. Bonds9

About 2-methyl-5-(2-methyl-5-phenoxypent-2-enoyl)oxypent-2-enoic acid

2-methyl-5-(2-methyl-5-phenoxypent-2-enoyl)oxypent-2-enoic acid (PubChem CID 91283637) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-methyl-5-(2-methyl-5-phenoxypent-2-enoyl)oxypent-2-enoic acid.

Molecular Properties

Compound Name2-methyl-5-(2-methyl-5-phenoxypent-2-enoyl)oxypent-2-enoic acid
PubChem CID91283637
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name2-methyl-5-(2-methyl-5-phenoxypent-2-enoyl)oxypent-2-enoic acid
SMILESCC(=CCCOC(=O)C(C)=CCCOc1ccccc1)C(=O)O
InChIInChI=1S/C18H22O5/c1-14(17(19)20)8-6-13-23-18(21)15(2)9-7-12-22-16-10-4-3-5-11-16/h3-5,8-11H,6-7,12-13H2,1-2H3,(H,19,20)
InChIKeyWMZYMGXEOOMISO-UHFFFAOYSA-N
XLogP3.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.37
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-ethoxyethyl 2-methyl-5-phenoxypent-2-enoate
CID 174222574
2-methyl-5-phenoxypent-2-enamide
CID 135224493
(E)-2-methyl-9-phenoxynon-2-enoic acid
CID 118914903
2-methyl-5-(2-methylbut-2-enoyloxy)pent-2-enoic acid
CID 56976246
benzyl 2-methyl-5-phenoxypent-2-enoate;prop-2-enoic acid
CID 174943617
2-methyl-5-(2-methylphenoxy)pent-2-enoic acid
CID 66809689
(E)-2-methyl-5-(4-nitrophenoxy)pent-2-enoic acid
CID 66808063
2-phenylethyl 2-methyl-5-phenylpent-2-enoate
CID 174876813
2-methyl-6-(2-methylbut-2-enoyloxy)hex-2-enoic acid
CID 175363881
2-acetyloxyethyl 5-acetyloxy-2-methylpent-2-enoate
CID 157306081
7-[4-(furan-2-yl)-2-methylbut-2-enoyl]oxy-2-methylhept-2-enoic acid
CID 175079700

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-methyl-5-phenoxypent-2-enoyl)oxypent-2-enoic acid?
The IUPAC name of 2-methyl-5-(2-methyl-5-phenoxypent-2-enoyl)oxypent-2-enoic acid (CID 91283637) is 2-methyl-5-(2-methyl-5-phenoxypent-2-enoyl)oxypent-2-enoic acid.
What is the SMILES notation for 2-methyl-5-(2-methyl-5-phenoxypent-2-enoyl)oxypent-2-enoic acid?
The canonical SMILES for 2-methyl-5-(2-methyl-5-phenoxypent-2-enoyl)oxypent-2-enoic acid is CC(=CCCOC(=O)C(C)=CCCOc1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-5-(2-methyl-5-phenoxypent-2-enoyl)oxypent-2-enoic acid?
The InChIKey is WMZYMGXEOOMISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5/c1-14(17(19)20)8-6-13-23-18(21)15(2)9-7-12-22-16-10-4-3-5-11-16/h3-5,8-11H,6-7,12-13H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-5-(2-methyl-5-phenoxypent-2-enoyl)oxypent-2-enoic acid?
2-methyl-5-(2-methyl-5-phenoxypent-2-enoyl)oxypent-2-enoic acid has a molecular weight of 318.37 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-methyl-5-phenoxypent-2-enoyl)oxypent-2-enoic acid is sourced from PubChem (CID 91283637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).