1-O-(4-methylpentyl) 5-O-(2-propylphenyl) pentanedioate

C20H30O4 — CID 91706907

IUPAC1-O-(4-methylpentyl) 5-O-(2-propylphenyl) pentanedioate
SMILESCCCc1ccccc1OC(=O)CCCC(=O)OCCCC(C)C
InChIInChI=1S/C20H30O4/c1-4-9-17-11-5-6-12-18(17)24-20(22)14-7-13-19(21)23-15-8-10-16(2)3/h5-6,11-12,16H,4,7-10,13-15H2,1-3H3
InChIKeyFJODEWAAXJMEFK-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.69
Rot. Bonds11

About 1-O-(4-methylpentyl) 5-O-(2-propylphenyl) pentanedioate

1-O-(4-methylpentyl) 5-O-(2-propylphenyl) pentanedioate (PubChem CID 91706907) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-O-(4-methylpentyl) 5-O-(2-propylphenyl) pentanedioate.

Molecular Properties

Compound Name1-O-(4-methylpentyl) 5-O-(2-propylphenyl) pentanedioate
PubChem CID91706907
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name1-O-(4-methylpentyl) 5-O-(2-propylphenyl) pentanedioate
SMILESCCCc1ccccc1OC(=O)CCCC(=O)OCCCC(C)C
InChIInChI=1S/C20H30O4/c1-4-9-17-11-5-6-12-18(17)24-20(22)14-7-13-19(21)23-15-8-10-16(2)3/h5-6,11-12,16H,4,7-10,13-15H2,1-3H3
InChIKeyFJODEWAAXJMEFK-UHFFFAOYSA-N
XLogP4.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-butyl 5-O-(2-propylphenyl) pentanedioate
CID 91708640
5-O-(2-propylphenyl) 1-O-tridecyl pentanedioate
CID 91707946
1-O-nonyl 5-O-(2-propylphenyl) pentanedioate
CID 91707940
10-O-(2-propylphenyl) 1-O-undecyl decanedioate
CID 91715656
5-O-(2-fluorophenyl) 1-O-(4-methylpentyl) pentanedioate
CID 91706802
10-O-(2-ethylphenyl) 1-O-propyl decanedioate
CID 91711670
1-O-(2-propylphenyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
CID 91734339
(2-butylphenyl) heptanoate
CID 174752074
1-O-butyl 5-O-(2-fluorophenyl) pentanedioate
CID 91709020
1-O-heptyl 5-O-(2-propan-2-ylphenyl) pentanedioate
CID 91709120
[3-butyl-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate
CID 90024102
4-O-(2-fluorophenyl) 1-O-(2-propylphenyl) butanedioate
CID 91735547

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-methylpentyl) 5-O-(2-propylphenyl) pentanedioate?
The IUPAC name of 1-O-(4-methylpentyl) 5-O-(2-propylphenyl) pentanedioate (CID 91706907) is 1-O-(4-methylpentyl) 5-O-(2-propylphenyl) pentanedioate.
What is the SMILES notation for 1-O-(4-methylpentyl) 5-O-(2-propylphenyl) pentanedioate?
The canonical SMILES for 1-O-(4-methylpentyl) 5-O-(2-propylphenyl) pentanedioate is CCCc1ccccc1OC(=O)CCCC(=O)OCCCC(C)C.
What is the InChIKey of 1-O-(4-methylpentyl) 5-O-(2-propylphenyl) pentanedioate?
The InChIKey is FJODEWAAXJMEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-4-9-17-11-5-6-12-18(17)24-20(22)14-7-13-19(21)23-15-8-10-16(2)3/h5-6,11-12,16H,4,7-10,13-15H2,1-3H3.
What are the key properties of 1-O-(4-methylpentyl) 5-O-(2-propylphenyl) pentanedioate?
1-O-(4-methylpentyl) 5-O-(2-propylphenyl) pentanedioate has a molecular weight of 334.46 g/mol, XLogP of 4.69, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-methylpentyl) 5-O-(2-propylphenyl) pentanedioate is sourced from PubChem (CID 91706907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).