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

C19H36O3 — CID 91715884

IUPAC(2-methyl-5-propan-2-ylcyclohexyl) octyl carbonate
SMILESCCCCCCCCOC(=O)OC1CC(C(C)C)CCC1C
InChIInChI=1S/C19H36O3/c1-5-6-7-8-9-10-13-21-19(20)22-18-14-17(15(2)3)12-11-16(18)4/h15-18H,5-14H2,1-4H3
InChIKeyGEDINASAIOTDQQ-UHFFFAOYSA-N
MW312.49 g/mol
LogP5.96
Rot. Bonds9

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

(2-methyl-5-propan-2-ylcyclohexyl) octyl carbonate (PubChem CID 91715884) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is (2-methyl-5-propan-2-ylcyclohexyl) octyl carbonate.

Molecular Properties

Compound Name(2-methyl-5-propan-2-ylcyclohexyl) octyl carbonate
PubChem CID91715884
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Name(2-methyl-5-propan-2-ylcyclohexyl) octyl carbonate
SMILESCCCCCCCCOC(=O)OC1CC(C(C)C)CCC1C
InChIInChI=1S/C19H36O3/c1-5-6-7-8-9-10-13-21-19(20)22-18-14-17(15(2)3)12-11-16(18)4/h15-18H,5-14H2,1-4H3
InChIKeyGEDINASAIOTDQQ-UHFFFAOYSA-N
XLogP5.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.49
LogP ≤ 55.96
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) nonyl carbonate
CID 91715885
(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) octyl carbonate?
The IUPAC name of (2-methyl-5-propan-2-ylcyclohexyl) octyl carbonate (CID 91715884) is (2-methyl-5-propan-2-ylcyclohexyl) octyl carbonate.
What is the SMILES notation for (2-methyl-5-propan-2-ylcyclohexyl) octyl carbonate?
The canonical SMILES for (2-methyl-5-propan-2-ylcyclohexyl) octyl carbonate is CCCCCCCCOC(=O)OC1CC(C(C)C)CCC1C.
What is the InChIKey of (2-methyl-5-propan-2-ylcyclohexyl) octyl carbonate?
The InChIKey is GEDINASAIOTDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3/c1-5-6-7-8-9-10-13-21-19(20)22-18-14-17(15(2)3)12-11-16(18)4/h15-18H,5-14H2,1-4H3.
What are the key properties of (2-methyl-5-propan-2-ylcyclohexyl) octyl carbonate?
(2-methyl-5-propan-2-ylcyclohexyl) octyl carbonate has a molecular weight of 312.49 g/mol, XLogP of 5.96, 9 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) octyl carbonate is sourced from PubChem (CID 91715884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).