[2,4-bis(4-methoxyphenyl)-3-(2-methylheptanoyloxy)cyclobutyl] 2-methylheptanoate

C34H48O6 — CID 157251486

IUPAC[2,4-bis(4-methoxyphenyl)-3-(2-methylheptanoyloxy)cyclobutyl] 2-methylheptanoate
SMILESCCCCCC(C)C(=O)OC1C(c2ccc(OC)cc2)C(OC(=O)C(C)CCCCC)C1c1ccc(OC)cc1
InChIInChI=1S/C34H48O6/c1-7-9-11-13-23(3)33(35)39-31-29(25-15-19-27(37-5)20-16-25)32(40-34(36)24(4)14-12-10-8-2)30(31)26-17-21-28(38-6)22-18-26/h15-24,29-32H,7-14H2,1-6H3
InChIKeyNHGMOWLKIJIPFK-UHFFFAOYSA-N
MW552.75 g/mol
LogP7.84
Rot. Bonds16

About [2,4-bis(4-methoxyphenyl)-3-(2-methylheptanoyloxy)cyclobutyl] 2-methylheptanoate

[2,4-bis(4-methoxyphenyl)-3-(2-methylheptanoyloxy)cyclobutyl] 2-methylheptanoate (PubChem CID 157251486) has the molecular formula C34H48O6 and a molecular weight of 552.75 g/mol. Its IUPAC name is [2,4-bis(4-methoxyphenyl)-3-(2-methylheptanoyloxy)cyclobutyl] 2-methylheptanoate.

Molecular Properties

Compound Name[2,4-bis(4-methoxyphenyl)-3-(2-methylheptanoyloxy)cyclobutyl] 2-methylheptanoate
PubChem CID157251486
Molecular FormulaC34H48O6
Molecular Weight552.75 g/mol
Exact Mass552.35
IUPAC Name[2,4-bis(4-methoxyphenyl)-3-(2-methylheptanoyloxy)cyclobutyl] 2-methylheptanoate
SMILESCCCCCC(C)C(=O)OC1C(c2ccc(OC)cc2)C(OC(=O)C(C)CCCCC)C1c1ccc(OC)cc1
InChIInChI=1S/C34H48O6/c1-7-9-11-13-23(3)33(35)39-31-29(25-15-19-27(37-5)20-16-25)32(40-34(36)24(4)14-12-10-8-2)30(31)26-17-21-28(38-6)22-18-26/h15-24,29-32H,7-14H2,1-6H3
InChIKeyNHGMOWLKIJIPFK-UHFFFAOYSA-N
XLogP7.84
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.75
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl) 2-methylhexanoate
CID 174280566
3-fluoro-1-(4-methoxyphenyl)undecan-1-one
CID 22934232
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2S)-2-methylnonanoate
CID 12525304
[3-(2-methylheptanoyloxy)cyclohexyl] 2-methylheptanoate
CID 74220966
8-(4-methoxyphenoxy)-2-methyloctanoic acid
CID 10221340
(4-carbamoylphenyl) 2-methyloctanoate
CID 175295976
4-(2-methyldecanoyloxy)benzoic acid
CID 19889091
(4-phenylphenyl) 2-methyloctanoate
CID 20667906
ethyl 2-(4-methoxyanilino)hexanoate
CID 61352956
(1S)-1-(4-methoxyphenyl)hexan-1-ol
CID 102325483
(2R)-2-hydroxy-1-(4-methoxyphenyl)tetradecan-1-one
CID 102140123

Frequently Asked Questions

What is the IUPAC name of [2,4-bis(4-methoxyphenyl)-3-(2-methylheptanoyloxy)cyclobutyl] 2-methylheptanoate?
The IUPAC name of [2,4-bis(4-methoxyphenyl)-3-(2-methylheptanoyloxy)cyclobutyl] 2-methylheptanoate (CID 157251486) is [2,4-bis(4-methoxyphenyl)-3-(2-methylheptanoyloxy)cyclobutyl] 2-methylheptanoate.
What is the SMILES notation for [2,4-bis(4-methoxyphenyl)-3-(2-methylheptanoyloxy)cyclobutyl] 2-methylheptanoate?
The canonical SMILES for [2,4-bis(4-methoxyphenyl)-3-(2-methylheptanoyloxy)cyclobutyl] 2-methylheptanoate is CCCCCC(C)C(=O)OC1C(c2ccc(OC)cc2)C(OC(=O)C(C)CCCCC)C1c1ccc(OC)cc1.
What is the InChIKey of [2,4-bis(4-methoxyphenyl)-3-(2-methylheptanoyloxy)cyclobutyl] 2-methylheptanoate?
The InChIKey is NHGMOWLKIJIPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48O6/c1-7-9-11-13-23(3)33(35)39-31-29(25-15-19-27(37-5)20-16-25)32(40-34(36)24(4)14-12-10-8-2)30(31)26-17-21-28(38-6)22-18-26/h15-24,29-32H,7-14H2,1-6H3.
What are the key properties of [2,4-bis(4-methoxyphenyl)-3-(2-methylheptanoyloxy)cyclobutyl] 2-methylheptanoate?
[2,4-bis(4-methoxyphenyl)-3-(2-methylheptanoyloxy)cyclobutyl] 2-methylheptanoate has a molecular weight of 552.75 g/mol, XLogP of 7.84, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis(4-methoxyphenyl)-3-(2-methylheptanoyloxy)cyclobutyl] 2-methylheptanoate is sourced from PubChem (CID 157251486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).