2-[4-(2-methylpentyl)benzoyl]oxypropyl 4-(2-methylpentyl)benzoate

C29H40O4 — CID 19742461

IUPAC2-[4-(2-methylpentyl)benzoyl]oxypropyl 4-(2-methylpentyl)benzoate
SMILESCCCC(C)Cc1ccc(C(=O)OCC(C)OC(=O)c2ccc(CC(C)CCC)cc2)cc1
InChIInChI=1S/C29H40O4/c1-6-8-21(3)18-24-10-14-26(15-11-24)28(30)32-20-23(5)33-29(31)27-16-12-25(13-17-27)19-22(4)9-7-2/h10-17,21-23H,6-9,18-20H2,1-5H3
InChIKeyFUBFXNPNBSCDLM-UHFFFAOYSA-N
MW452.64 g/mol
LogP7.05
Rot. Bonds13

About 2-[4-(2-methylpentyl)benzoyl]oxypropyl 4-(2-methylpentyl)benzoate

2-[4-(2-methylpentyl)benzoyl]oxypropyl 4-(2-methylpentyl)benzoate (PubChem CID 19742461) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is 2-[4-(2-methylpentyl)benzoyl]oxypropyl 4-(2-methylpentyl)benzoate.

Molecular Properties

Compound Name2-[4-(2-methylpentyl)benzoyl]oxypropyl 4-(2-methylpentyl)benzoate
PubChem CID19742461
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Name2-[4-(2-methylpentyl)benzoyl]oxypropyl 4-(2-methylpentyl)benzoate
SMILESCCCC(C)Cc1ccc(C(=O)OCC(C)OC(=O)c2ccc(CC(C)CCC)cc2)cc1
InChIInChI=1S/C29H40O4/c1-6-8-21(3)18-24-10-14-26(15-11-24)28(30)32-20-23(5)33-29(31)27-16-12-25(13-17-27)19-22(4)9-7-2/h10-17,21-23H,6-9,18-20H2,1-5H3
InChIKeyFUBFXNPNBSCDLM-UHFFFAOYSA-N
XLogP7.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-methylpentoxycarbonyl)benzoic acid
CID 174193662
2-methylpentyl 4-butylbenzoate
CID 91723771
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
2-[4-(2-methylbutoxy)benzoyl]oxypropyl 4-(2-methylbutoxy)benzoate
CID 19742449
propan-2-yl 4-(2,6,10-trimethyldodecyl)benzoate
CID 140513479
2-(4-methoxybenzoyl)oxypropyl 4-methoxybenzoate
CID 90778073
bis[(2S)-2-acetyloxypropyl] benzene-1,4-dicarboxylate
CID 67865625
bis[2-(4-hexoxybenzoyl)oxypropyl] benzene-1,4-dicarboxylate
CID 101497690
2-[2-[2-(2-benzoyloxypropoxy)propoxy]propoxy]propyl benzoate
CID 22461914
2-(4-bromobenzoyl)oxypropyl 4-bromobenzoate;propane-1,2-diol
CID 69211653
4-(4-propylbenzoyl)oxypentan-2-yl 4-propylbenzoate
CID 66727816
pentan-2-yl 4-propan-2-ylbenzoate
CID 121443905

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpentyl)benzoyl]oxypropyl 4-(2-methylpentyl)benzoate?
The IUPAC name of 2-[4-(2-methylpentyl)benzoyl]oxypropyl 4-(2-methylpentyl)benzoate (CID 19742461) is 2-[4-(2-methylpentyl)benzoyl]oxypropyl 4-(2-methylpentyl)benzoate.
What is the SMILES notation for 2-[4-(2-methylpentyl)benzoyl]oxypropyl 4-(2-methylpentyl)benzoate?
The canonical SMILES for 2-[4-(2-methylpentyl)benzoyl]oxypropyl 4-(2-methylpentyl)benzoate is CCCC(C)Cc1ccc(C(=O)OCC(C)OC(=O)c2ccc(CC(C)CCC)cc2)cc1.
What is the InChIKey of 2-[4-(2-methylpentyl)benzoyl]oxypropyl 4-(2-methylpentyl)benzoate?
The InChIKey is FUBFXNPNBSCDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O4/c1-6-8-21(3)18-24-10-14-26(15-11-24)28(30)32-20-23(5)33-29(31)27-16-12-25(13-17-27)19-22(4)9-7-2/h10-17,21-23H,6-9,18-20H2,1-5H3.
What are the key properties of 2-[4-(2-methylpentyl)benzoyl]oxypropyl 4-(2-methylpentyl)benzoate?
2-[4-(2-methylpentyl)benzoyl]oxypropyl 4-(2-methylpentyl)benzoate has a molecular weight of 452.64 g/mol, XLogP of 7.05, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpentyl)benzoyl]oxypropyl 4-(2-methylpentyl)benzoate is sourced from PubChem (CID 19742461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).