(2-methyl-5-propan-2-ylcyclohexyl) nonyl carbonate

C20H38O3 — CID 91715885

IUPAC(2-methyl-5-propan-2-ylcyclohexyl) nonyl carbonate
SMILESCCCCCCCCCOC(=O)OC1CC(C(C)C)CCC1C
InChIInChI=1S/C20H38O3/c1-5-6-7-8-9-10-11-14-22-20(21)23-19-15-18(16(2)3)13-12-17(19)4/h16-19H,5-15H2,1-4H3
InChIKeyDLMWJBSSSYXANL-UHFFFAOYSA-N
MW326.52 g/mol
LogP6.35
Rot. Bonds10

About (2-methyl-5-propan-2-ylcyclohexyl) nonyl carbonate

(2-methyl-5-propan-2-ylcyclohexyl) nonyl carbonate (PubChem CID 91715885) has the molecular formula C20H38O3 and a molecular weight of 326.52 g/mol. Its IUPAC name is (2-methyl-5-propan-2-ylcyclohexyl) nonyl carbonate.

Molecular Properties

Compound Name(2-methyl-5-propan-2-ylcyclohexyl) nonyl carbonate
PubChem CID91715885
Molecular FormulaC20H38O3
Molecular Weight326.52 g/mol
Exact Mass326.28
IUPAC Name(2-methyl-5-propan-2-ylcyclohexyl) nonyl carbonate
SMILESCCCCCCCCCOC(=O)OC1CC(C(C)C)CCC1C
InChIInChI=1S/C20H38O3/c1-5-6-7-8-9-10-11-14-22-20(21)23-19-15-18(16(2)3)13-12-17(19)4/h16-19H,5-15H2,1-4H3
InChIKeyDLMWJBSSSYXANL-UHFFFAOYSA-N
XLogP6.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-5-propan-2-ylcyclohexyl) octyl carbonate
CID 91715884
(2-methyl-5-propan-2-ylcyclohexyl) pentyl carbonate
CID 91700649
4-methylpentyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate
CID 91700652
[(1S,2R)-2-methyl-5-propan-2-ylcyclohexyl] hydrogen carbonate
CID 91473780
1-O-hexadecyl 4-O-(2-methylcyclohexyl) butanedioate
CID 91710490
(5-methyl-2-propan-2-ylcyclohexyl) 9-nitrosononyl carbonate
CID 129206915
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
[2-(7-methyloctoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23066648
[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] 2-formyloxyacetate
CID 91139160

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-propan-2-ylcyclohexyl) nonyl carbonate?
The IUPAC name of (2-methyl-5-propan-2-ylcyclohexyl) nonyl carbonate (CID 91715885) is (2-methyl-5-propan-2-ylcyclohexyl) nonyl carbonate.
What is the SMILES notation for (2-methyl-5-propan-2-ylcyclohexyl) nonyl carbonate?
The canonical SMILES for (2-methyl-5-propan-2-ylcyclohexyl) nonyl carbonate is CCCCCCCCCOC(=O)OC1CC(C(C)C)CCC1C.
What is the InChIKey of (2-methyl-5-propan-2-ylcyclohexyl) nonyl carbonate?
The InChIKey is DLMWJBSSSYXANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O3/c1-5-6-7-8-9-10-11-14-22-20(21)23-19-15-18(16(2)3)13-12-17(19)4/h16-19H,5-15H2,1-4H3.
What are the key properties of (2-methyl-5-propan-2-ylcyclohexyl) nonyl carbonate?
(2-methyl-5-propan-2-ylcyclohexyl) nonyl carbonate has a molecular weight of 326.52 g/mol, XLogP of 6.35, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-propan-2-ylcyclohexyl) nonyl carbonate is sourced from PubChem (CID 91715885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).