deuterium monohydride;molecular hydrogen;(2,3,4,5-tetramethylphenyl) 4-methylcyclohexane-1-carboxylate

C18H30O2 — CID 158863010

IUPACdeuterium monohydride;molecular hydrogen;(2,3,4,5-tetramethylphenyl) 4-methylcyclohexane-1-carboxylate
SMILESCc1cc(OC(=O)C2CCC(C)CC2)c(C)c(C)c1C.[H][2H].[H][H]
InChIInChI=1S/C18H26O2.2H2/c1-11-6-8-16(9-7-11)18(19)20-17-10-12(2)13(3)14(4)15(17)5;;/h10-11,16H,6-9H2,1-5H3;2*1H/i;1+1;
InChIKeyJAWNPSUWYYLHOH-JAHQOBLHSA-N
MW279.44 g/mol
LogP5.14
Rot. Bonds2

About deuterium monohydride;molecular hydrogen;(2,3,4,5-tetramethylphenyl) 4-methylcyclohexane-1-carboxylate

deuterium monohydride;molecular hydrogen;(2,3,4,5-tetramethylphenyl) 4-methylcyclohexane-1-carboxylate (PubChem CID 158863010) has the molecular formula C18H30O2 and a molecular weight of 279.44 g/mol. Its IUPAC name is deuterium monohydride;molecular hydrogen;(2,3,4,5-tetramethylphenyl) 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namedeuterium monohydride;molecular hydrogen;(2,3,4,5-tetramethylphenyl) 4-methylcyclohexane-1-carboxylate
PubChem CID158863010
Molecular FormulaC18H30O2
Molecular Weight279.44 g/mol
Exact Mass279.23
IUPAC Namedeuterium monohydride;molecular hydrogen;(2,3,4,5-tetramethylphenyl) 4-methylcyclohexane-1-carboxylate
SMILESCc1cc(OC(=O)C2CCC(C)CC2)c(C)c(C)c1C.[H][2H].[H][H]
InChIInChI=1S/C18H26O2.2H2/c1-11-6-8-16(9-7-11)18(19)20-17-10-12(2)13(3)14(4)15(17)5;;/h10-11,16H,6-9H2,1-5H3;2*1H/i;1+1;
InChIKeyJAWNPSUWYYLHOH-JAHQOBLHSA-N
XLogP5.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.44
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of deuterium monohydride;molecular hydrogen;(2,3,4,5-tetramethylphenyl) 4-methylcyclohexane-1-carboxylate?
The IUPAC name of deuterium monohydride;molecular hydrogen;(2,3,4,5-tetramethylphenyl) 4-methylcyclohexane-1-carboxylate (CID 158863010) is deuterium monohydride;molecular hydrogen;(2,3,4,5-tetramethylphenyl) 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for deuterium monohydride;molecular hydrogen;(2,3,4,5-tetramethylphenyl) 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for deuterium monohydride;molecular hydrogen;(2,3,4,5-tetramethylphenyl) 4-methylcyclohexane-1-carboxylate is Cc1cc(OC(=O)C2CCC(C)CC2)c(C)c(C)c1C.[H][2H].[H][H].
What is the InChIKey of deuterium monohydride;molecular hydrogen;(2,3,4,5-tetramethylphenyl) 4-methylcyclohexane-1-carboxylate?
The InChIKey is JAWNPSUWYYLHOH-JAHQOBLHSA-N. The full InChI is InChI=1S/C18H26O2.2H2/c1-11-6-8-16(9-7-11)18(19)20-17-10-12(2)13(3)14(4)15(17)5;;/h10-11,16H,6-9H2,1-5H3;2*1H/i;1+1;.
What are the key properties of deuterium monohydride;molecular hydrogen;(2,3,4,5-tetramethylphenyl) 4-methylcyclohexane-1-carboxylate?
deuterium monohydride;molecular hydrogen;(2,3,4,5-tetramethylphenyl) 4-methylcyclohexane-1-carboxylate has a molecular weight of 279.44 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for deuterium monohydride;molecular hydrogen;(2,3,4,5-tetramethylphenyl) 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 158863010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).