1-Propanol, 2-(1-(3,3-dimethylcyclohexyl)ethoxy)-2-methyl-, 1-propanoate

C17H32O3 — CID 16063567

IUPAC[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] propanoate
SMILESCCC(=O)OCC(C)(C)OC(C)C1CCCC(C1)(C)C
InChIInChI=1S/C17H32O3/c1-7-15(18)19-12-17(5,6)20-13(2)14-9-8-10-16(3,4)11-14/h13-14H,7-12H2,1-6H3
InChIKeyLSTSBZKIQFOPHA-UHFFFAOYSA-N
MW284.40 g/mol
LogP4.50
Rot. Bonds7

About 1-Propanol, 2-(1-(3,3-dimethylcyclohexyl)ethoxy)-2-methyl-, 1-propanoate

1-Propanol, 2-(1-(3,3-dimethylcyclohexyl)ethoxy)-2-methyl-, 1-propanoate (PubChem CID 16063567) has the molecular formula C17H32O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] propanoate.

Molecular Properties

Compound Name1-Propanol, 2-(1-(3,3-dimethylcyclohexyl)ethoxy)-2-methyl-, 1-propanoate
PubChem CID16063567
Molecular FormulaC17H32O3
Molecular Weight284.40 g/mol
Exact Mass284.24
IUPAC Name[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] propanoate
SMILESCCC(=O)OCC(C)(C)OC(C)C1CCCC(C1)(C)C
InChIInChI=1S/C17H32O3/c1-7-15(18)19-12-17(5,6)20-13(2)14-9-8-10-16(3,4)11-14/h13-14H,7-12H2,1-6H3
InChIKeyLSTSBZKIQFOPHA-UHFFFAOYSA-N
XLogP4.50
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity320

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Cyclohexanemethanol, alpha,3,3-trimethyl-, 1-acetate
CID 91339
2-[1-(3,3-Dimethylcyclohexyl)ethoxy]-2-methylpropyl cyclopropanecarboxylate
CID 12022011
Acetic acid, 2-(1-oxopropoxy)-, 1-(3,3-dimethylcyclohexyl)ethyl ester
CID 21933618
Cyclohexanepropanol, alpha,beta,2,6,6-pentamethyl-, 1-acetate
CID 108426
(1S)-1-[(1R)-3,3-Dimethylcyclohexyl]ethyl 2-(1-oxopropoxy)acetate
CID 11357714
1-Propanol, 2-((1R)-1-((1R)-3,3-dimethylcyclohexyl)ethoxy)-2-methyl-, 1-propanoate, rel-
CID 18649070
Propyl 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropanoate
CID 57509097
(2-((1R)-1-((1R)-3,3-dimethylcyclohexyl)ethoxy)-2-methyl-propyl) propanoate
CID 71587510
[2-(1,1,2-Trimethyl-propyl)-4-methyl-cyclohexyl] propionate
CID 3094313
Methoxyacetic acid-2-[1-(3,3-dimethyl-cyclohexyl)-ethoxy]-2-methyl-propyl ester
CID 50996019
2-Tert-butyl-4-methylcyclohexyl propionate
CID 54554729
[2-[1-(3,3-Dimethylcyclohexyl)ethoxy]-2-oxoethyl] 2-methoxyacetate
CID 67515459

Frequently Asked Questions

What is the IUPAC name of 1-Propanol, 2-(1-(3,3-dimethylcyclohexyl)ethoxy)-2-methyl-, 1-propanoate?
The IUPAC name of 1-Propanol, 2-(1-(3,3-dimethylcyclohexyl)ethoxy)-2-methyl-, 1-propanoate (CID 16063567) is [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] propanoate.
What is the SMILES notation for 1-Propanol, 2-(1-(3,3-dimethylcyclohexyl)ethoxy)-2-methyl-, 1-propanoate?
The canonical SMILES for 1-Propanol, 2-(1-(3,3-dimethylcyclohexyl)ethoxy)-2-methyl-, 1-propanoate is CCC(=O)OCC(C)(C)OC(C)C1CCCC(C1)(C)C.
What is the InChIKey of 1-Propanol, 2-(1-(3,3-dimethylcyclohexyl)ethoxy)-2-methyl-, 1-propanoate?
The InChIKey is LSTSBZKIQFOPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O3/c1-7-15(18)19-12-17(5,6)20-13(2)14-9-8-10-16(3,4)11-14/h13-14H,7-12H2,1-6H3.
What are the key properties of 1-Propanol, 2-(1-(3,3-dimethylcyclohexyl)ethoxy)-2-methyl-, 1-propanoate?
1-Propanol, 2-(1-(3,3-dimethylcyclohexyl)ethoxy)-2-methyl-, 1-propanoate has a molecular weight of 284.40 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Propanol, 2-(1-(3,3-dimethylcyclohexyl)ethoxy)-2-methyl-, 1-propanoate is sourced from PubChem (CID 16063567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).