2,3-dimethylbutane;4-(3,3-dimethylbutoxycarbonyl)benzoic acid;4-[(4-methylcyclohexyl)methoxycarbonyl]benzoic acid;2-methylpropane

C40H62O8 — CID 142315569

IUPAC2,3-dimethylbutane;4-(3,3-dimethylbutoxycarbonyl)benzoic acid;4-[(4-methylcyclohexyl)methoxycarbonyl]benzoic acid;2-methylpropane
SMILESCC(C)(C)CCOC(=O)c1ccc(C(=O)O)cc1.CC(C)C.CC(C)C(C)C.CC1CCC(COC(=O)c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C16H20O4.C14H18O4.C6H14.C4H10/c1-11-2-4-12(5-3-11)10-20-16(19)14-8-6-13(7-9-14)15(17)18;1-14(2,3)8-9-18-13(17)11-6-4-10(5-7-11)12(15)16;1-5(2)6(3)4;1-4(2)3/h6-9,11-12H,2-5,10H2,1H3,(H,17,18);4-7H,8-9H2,1-3H3,(H,15,16);5-6H,1-4H3;4H,1-3H3
InChIKeyMILMRQJNFNLWSX-UHFFFAOYSA-N
MW670.93 g/mol
LogP10.31
Rot. Bonds9

About 2,3-dimethylbutane;4-(3,3-dimethylbutoxycarbonyl)benzoic acid;4-[(4-methylcyclohexyl)methoxycarbonyl]benzoic acid;2-methylpropane

2,3-dimethylbutane;4-(3,3-dimethylbutoxycarbonyl)benzoic acid;4-[(4-methylcyclohexyl)methoxycarbonyl]benzoic acid;2-methylpropane (PubChem CID 142315569) has the molecular formula C40H62O8 and a molecular weight of 670.93 g/mol. Its IUPAC name is 2,3-dimethylbutane;4-(3,3-dimethylbutoxycarbonyl)benzoic acid;4-[(4-methylcyclohexyl)methoxycarbonyl]benzoic acid;2-methylpropane.

Molecular Properties

Compound Name2,3-dimethylbutane;4-(3,3-dimethylbutoxycarbonyl)benzoic acid;4-[(4-methylcyclohexyl)methoxycarbonyl]benzoic acid;2-methylpropane
PubChem CID142315569
Molecular FormulaC40H62O8
Molecular Weight670.93 g/mol
Exact Mass670.44
IUPAC Name2,3-dimethylbutane;4-(3,3-dimethylbutoxycarbonyl)benzoic acid;4-[(4-methylcyclohexyl)methoxycarbonyl]benzoic acid;2-methylpropane
SMILESCC(C)(C)CCOC(=O)c1ccc(C(=O)O)cc1.CC(C)C.CC(C)C(C)C.CC1CCC(COC(=O)c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C16H20O4.C14H18O4.C6H14.C4H10/c1-11-2-4-12(5-3-11)10-20-16(19)14-8-6-13(7-9-14)15(17)18;1-14(2,3)8-9-18-13(17)11-6-4-10(5-7-11)12(15)16;1-5(2)6(3)4;1-4(2)3/h6-9,11-12H,2-5,10H2,1H3,(H,17,18);4-7H,8-9H2,1-3H3,(H,15,16);5-6H,1-4H3;4H,1-3H3
InChIKeyMILMRQJNFNLWSX-UHFFFAOYSA-N
XLogP10.31
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.93
LogP ≤ 510.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,3-dimethylbutane;4-(3,3-dimethylbutoxycarbonyl)benzoic acid;4-[(4-methylcyclohexyl)methoxycarbonyl]benzoic acid;2-methylpropane with MolForge

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Related Compounds

4-O-(1-aminoethyl) 1-O-(3,3-dimethylbutyl) benzene-1,4-dicarboxylate
CID 138577922
1,4-dimethylcyclohexane;terephthalic acid
CID 66647934
[4-(hydroxymethyl)cyclohexyl]methyl 4-(2,2-dimethylpropanoyl)benzoate
CID 170233398
4-O-[2-[4-[(4-ethylcyclohexyl)methoxycarbonyl]benzoyl]oxyethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 54349547
[4-(methoxymethyl)cyclohexyl]methyl 4-(2-methylpropanoyl)benzoate
CID 144946673
(3-hydroxy-3-methylbutyl) 4-[3-[[4-[[4-(2-hydroxy-2-methylpropanoyl)benzoyl]oxymethyl]cyclohexyl]methoxy]-2,2,3-trimethylbutanoyl]benzoate
CID 155171199
[4-[(4-fluorobenzoyl)oxymethyl]cyclohexyl]methyl 4-fluorobenzoate
CID 59172643
4-O-(cyclohexylmethyl) 1-O-decyl benzene-1,4-dicarboxylate
CID 91700807
[4-(methoxymethyl)cyclohexyl]methyl 4-acetylbenzoate
CID 59950478
4-(2,2-dimethylpropoxycarbonyl)benzoic acid;terephthalic acid
CID 67409597
1-O-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate
CID 165037317
4,4-dimethylpentyl benzoate
CID 138733970

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutane;4-(3,3-dimethylbutoxycarbonyl)benzoic acid;4-[(4-methylcyclohexyl)methoxycarbonyl]benzoic acid;2-methylpropane?
The IUPAC name of 2,3-dimethylbutane;4-(3,3-dimethylbutoxycarbonyl)benzoic acid;4-[(4-methylcyclohexyl)methoxycarbonyl]benzoic acid;2-methylpropane (CID 142315569) is 2,3-dimethylbutane;4-(3,3-dimethylbutoxycarbonyl)benzoic acid;4-[(4-methylcyclohexyl)methoxycarbonyl]benzoic acid;2-methylpropane.
What is the SMILES notation for 2,3-dimethylbutane;4-(3,3-dimethylbutoxycarbonyl)benzoic acid;4-[(4-methylcyclohexyl)methoxycarbonyl]benzoic acid;2-methylpropane?
The canonical SMILES for 2,3-dimethylbutane;4-(3,3-dimethylbutoxycarbonyl)benzoic acid;4-[(4-methylcyclohexyl)methoxycarbonyl]benzoic acid;2-methylpropane is CC(C)(C)CCOC(=O)c1ccc(C(=O)O)cc1.CC(C)C.CC(C)C(C)C.CC1CCC(COC(=O)c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 2,3-dimethylbutane;4-(3,3-dimethylbutoxycarbonyl)benzoic acid;4-[(4-methylcyclohexyl)methoxycarbonyl]benzoic acid;2-methylpropane?
The InChIKey is MILMRQJNFNLWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4.C14H18O4.C6H14.C4H10/c1-11-2-4-12(5-3-11)10-20-16(19)14-8-6-13(7-9-14)15(17)18;1-14(2,3)8-9-18-13(17)11-6-4-10(5-7-11)12(15)16;1-5(2)6(3)4;1-4(2)3/h6-9,11-12H,2-5,10H2,1H3,(H,17,18);4-7H,8-9H2,1-3H3,(H,15,16);5-6H,1-4H3;4H,1-3H3.
What are the key properties of 2,3-dimethylbutane;4-(3,3-dimethylbutoxycarbonyl)benzoic acid;4-[(4-methylcyclohexyl)methoxycarbonyl]benzoic acid;2-methylpropane?
2,3-dimethylbutane;4-(3,3-dimethylbutoxycarbonyl)benzoic acid;4-[(4-methylcyclohexyl)methoxycarbonyl]benzoic acid;2-methylpropane has a molecular weight of 670.93 g/mol, XLogP of 10.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutane;4-(3,3-dimethylbutoxycarbonyl)benzoic acid;4-[(4-methylcyclohexyl)methoxycarbonyl]benzoic acid;2-methylpropane is sourced from PubChem (CID 142315569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).