5-O-(2-methylpentan-3-yl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate

C24H30O5 — CID 91728355

IUPAC5-O-(2-methylpentan-3-yl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
SMILESCCC(OC(=O)CCCC(=O)OCc1cccc(Oc2ccccc2)c1)C(C)C
InChIInChI=1S/C24H30O5/c1-4-22(18(2)3)29-24(26)15-9-14-23(25)27-17-19-10-8-13-21(16-19)28-20-11-6-5-7-12-20/h5-8,10-13,16,18,22H,4,9,14-15,17H2,1-3H3
InChIKeySESUWORTJNCCAT-UHFFFAOYSA-N
MW398.50 g/mol
LogP5.67
Rot. Bonds11

About 5-O-(2-methylpentan-3-yl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate

5-O-(2-methylpentan-3-yl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate (PubChem CID 91728355) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is 5-O-(2-methylpentan-3-yl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate.

Molecular Properties

Compound Name5-O-(2-methylpentan-3-yl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
PubChem CID91728355
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name5-O-(2-methylpentan-3-yl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
SMILESCCC(OC(=O)CCCC(=O)OCc1cccc(Oc2ccccc2)c1)C(C)C
InChIInChI=1S/C24H30O5/c1-4-22(18(2)3)29-24(26)15-9-14-23(25)27-17-19-10-8-13-21(16-19)28-20-11-6-5-7-12-20/h5-8,10-13,16,18,22H,4,9,14-15,17H2,1-3H3
InChIKeySESUWORTJNCCAT-UHFFFAOYSA-N
XLogP5.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-O-(2-methylpropyl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
CID 91728129
5-O-hex-4-yn-3-yl 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
CID 91728340
(3-phenoxyphenyl)methyl 5,6,6-trifluorohex-5-enoate
CID 19793840
(3-phenoxyphenyl)methyl (2S,3S)-2-amino-3-methylpentanoate
CID 158335765
4-O-(2-methylpentan-3-yl) 1-O-(3-phenylpropyl) butanedioate
CID 91710210
4-O-(2-fluorophenyl) 1-O-[(3-phenoxyphenyl)methyl] butanedioate
CID 91728169
(3-methoxyphenyl)methyl pentanoate
CID 78789338
(3-phenoxyphenyl)methyl N-methylcarbamate
CID 23548707
1-O-[(3-phenoxyphenyl)methyl] 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91728163
(3-methoxyphenyl)methyl hexadecanoate
CID 23119633
(3-phenoxyphenyl)methyl 2-ethyl-4,4-dimethylhexanoate
CID 154979450
(3-phenoxyphenyl)methyl 2-(4-bromophenoxy)-3-methylbutanoate
CID 10813628

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-methylpentan-3-yl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate?
The IUPAC name of 5-O-(2-methylpentan-3-yl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate (CID 91728355) is 5-O-(2-methylpentan-3-yl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate.
What is the SMILES notation for 5-O-(2-methylpentan-3-yl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate?
The canonical SMILES for 5-O-(2-methylpentan-3-yl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate is CCC(OC(=O)CCCC(=O)OCc1cccc(Oc2ccccc2)c1)C(C)C.
What is the InChIKey of 5-O-(2-methylpentan-3-yl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate?
The InChIKey is SESUWORTJNCCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O5/c1-4-22(18(2)3)29-24(26)15-9-14-23(25)27-17-19-10-8-13-21(16-19)28-20-11-6-5-7-12-20/h5-8,10-13,16,18,22H,4,9,14-15,17H2,1-3H3.
What are the key properties of 5-O-(2-methylpentan-3-yl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate?
5-O-(2-methylpentan-3-yl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate has a molecular weight of 398.50 g/mol, XLogP of 5.67, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-methylpentan-3-yl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate is sourced from PubChem (CID 91728355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).