methyl 4-[4-(4-methoxycarbonylphenyl)-3,4-dimethylhexan-3-yl]benzoate

C24H30O4 — CID 139675985

IUPACmethyl 4-[4-(4-methoxycarbonylphenyl)-3,4-dimethylhexan-3-yl]benzoate
SMILESCCC(C)(c1ccc(C(=O)OC)cc1)C(C)(CC)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C24H30O4/c1-7-23(3,19-13-9-17(10-14-19)21(25)27-5)24(4,8-2)20-15-11-18(12-16-20)22(26)28-6/h9-16H,7-8H2,1-6H3
InChIKeyITTFGBFTVHWILI-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.30
Rot. Bonds7

About methyl 4-[4-(4-methoxycarbonylphenyl)-3,4-dimethylhexan-3-yl]benzoate

methyl 4-[4-(4-methoxycarbonylphenyl)-3,4-dimethylhexan-3-yl]benzoate (PubChem CID 139675985) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is methyl 4-[4-(4-methoxycarbonylphenyl)-3,4-dimethylhexan-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-methoxycarbonylphenyl)-3,4-dimethylhexan-3-yl]benzoate
PubChem CID139675985
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Namemethyl 4-[4-(4-methoxycarbonylphenyl)-3,4-dimethylhexan-3-yl]benzoate
SMILESCCC(C)(c1ccc(C(=O)OC)cc1)C(C)(CC)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C24H30O4/c1-7-23(3,19-13-9-17(10-14-19)21(25)27-5)24(4,8-2)20-15-11-18(12-16-20)22(26)28-6/h9-16H,7-8H2,1-6H3
InChIKeyITTFGBFTVHWILI-UHFFFAOYSA-N
XLogP5.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-carboxyphenyl)-3,4-dimethylhexan-3-yl]benzoic acid
CID 21419765
methyl 4-(1,1-difluoropropyl)benzoate
CID 116991958
methyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate
CID 11132081
methyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate
CID 134274011
methyl 4-(3-cyanopentan-3-yl)benzoate
CID 67150320
methyl 4-(2-aminopropan-2-yl)benzoate;hydrochloride
CID 75365746
methyl 4-[2-(hydroxyamino)propan-2-yl]benzoate
CID 10330711
methyl 4-(2-methylbutan-2-yloxy)benzoate
CID 71046237
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-(2-hydroxyoct-3-yn-2-yl)benzoate
CID 154930497
methyl 4-[(4-methoxycarbonylphenyl)-phenyl-phosphanylmethyl]benzoate
CID 70401384
methyl 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate
CID 122488284

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-methoxycarbonylphenyl)-3,4-dimethylhexan-3-yl]benzoate?
The IUPAC name of methyl 4-[4-(4-methoxycarbonylphenyl)-3,4-dimethylhexan-3-yl]benzoate (CID 139675985) is methyl 4-[4-(4-methoxycarbonylphenyl)-3,4-dimethylhexan-3-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(4-methoxycarbonylphenyl)-3,4-dimethylhexan-3-yl]benzoate?
The canonical SMILES for methyl 4-[4-(4-methoxycarbonylphenyl)-3,4-dimethylhexan-3-yl]benzoate is CCC(C)(c1ccc(C(=O)OC)cc1)C(C)(CC)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[4-(4-methoxycarbonylphenyl)-3,4-dimethylhexan-3-yl]benzoate?
The InChIKey is ITTFGBFTVHWILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c1-7-23(3,19-13-9-17(10-14-19)21(25)27-5)24(4,8-2)20-15-11-18(12-16-20)22(26)28-6/h9-16H,7-8H2,1-6H3.
What are the key properties of methyl 4-[4-(4-methoxycarbonylphenyl)-3,4-dimethylhexan-3-yl]benzoate?
methyl 4-[4-(4-methoxycarbonylphenyl)-3,4-dimethylhexan-3-yl]benzoate has a molecular weight of 382.50 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-methoxycarbonylphenyl)-3,4-dimethylhexan-3-yl]benzoate is sourced from PubChem (CID 139675985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).