cyclohexane;dioctyl benzene-1,2-dicarboxylate;2-methoxy-2-methylpropane

C35H62O5 — CID 174739349

IUPACcyclohexane;dioctyl benzene-1,2-dicarboxylate;2-methoxy-2-methylpropane
SMILESC1CCCCC1.CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.COC(C)(C)C
InChIInChI=1S/C24H38O4.C6H12.C5H12O/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;1-2-4-6-5-3-1;1-5(2,3)6-4/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-6H2;1-4H3
InChIKeyBYTJNUIHOGRSQG-UHFFFAOYSA-N
MW562.88 g/mol
LogP10.49
Rot. Bonds16

About cyclohexane;dioctyl benzene-1,2-dicarboxylate;2-methoxy-2-methylpropane

cyclohexane;dioctyl benzene-1,2-dicarboxylate;2-methoxy-2-methylpropane (PubChem CID 174739349) has the molecular formula C35H62O5 and a molecular weight of 562.88 g/mol. Its IUPAC name is cyclohexane;dioctyl benzene-1,2-dicarboxylate;2-methoxy-2-methylpropane.

Molecular Properties

Compound Namecyclohexane;dioctyl benzene-1,2-dicarboxylate;2-methoxy-2-methylpropane
PubChem CID174739349
Molecular FormulaC35H62O5
Molecular Weight562.88 g/mol
Exact Mass562.46
IUPAC Namecyclohexane;dioctyl benzene-1,2-dicarboxylate;2-methoxy-2-methylpropane
SMILESC1CCCCC1.CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.COC(C)(C)C
InChIInChI=1S/C24H38O4.C6H12.C5H12O/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;1-2-4-6-5-3-1;1-5(2,3)6-4/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-6H2;1-4H3
InChIKeyBYTJNUIHOGRSQG-UHFFFAOYSA-N
XLogP10.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.88
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cyclooctane;dioctyl benzene-1,2-dicarboxylate
CID 160957837
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
CID 172705473
CID 172705473
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264

Frequently Asked Questions

What is the IUPAC name of cyclohexane;dioctyl benzene-1,2-dicarboxylate;2-methoxy-2-methylpropane?
The IUPAC name of cyclohexane;dioctyl benzene-1,2-dicarboxylate;2-methoxy-2-methylpropane (CID 174739349) is cyclohexane;dioctyl benzene-1,2-dicarboxylate;2-methoxy-2-methylpropane.
What is the SMILES notation for cyclohexane;dioctyl benzene-1,2-dicarboxylate;2-methoxy-2-methylpropane?
The canonical SMILES for cyclohexane;dioctyl benzene-1,2-dicarboxylate;2-methoxy-2-methylpropane is C1CCCCC1.CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.COC(C)(C)C.
What is the InChIKey of cyclohexane;dioctyl benzene-1,2-dicarboxylate;2-methoxy-2-methylpropane?
The InChIKey is BYTJNUIHOGRSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.C6H12.C5H12O/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;1-2-4-6-5-3-1;1-5(2,3)6-4/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-6H2;1-4H3.
What are the key properties of cyclohexane;dioctyl benzene-1,2-dicarboxylate;2-methoxy-2-methylpropane?
cyclohexane;dioctyl benzene-1,2-dicarboxylate;2-methoxy-2-methylpropane has a molecular weight of 562.88 g/mol, XLogP of 10.49, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;dioctyl benzene-1,2-dicarboxylate;2-methoxy-2-methylpropane is sourced from PubChem (CID 174739349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).