1-ethoxyethyl 3-propan-2-ylcyclohexane-1-carboxylate;3-propan-2-ylcyclohexane-1-carboxylic acid

C24H44O5 — CID 91543007

IUPAC1-ethoxyethyl 3-propan-2-ylcyclohexane-1-carboxylate;3-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)C1CCCC(C(=O)O)C1.CCOC(C)OC(=O)C1CCCC(C(C)C)C1
InChIInChI=1S/C14H26O3.C10H18O2/c1-5-16-11(4)17-14(15)13-8-6-7-12(9-13)10(2)3;1-7(2)8-4-3-5-9(6-8)10(11)12/h10-13H,5-9H2,1-4H3;7-9H,3-6H2,1-2H3,(H,11,12)
InChIKeySMJUFDOYGUGNEX-UHFFFAOYSA-N
MW412.61 g/mol
LogP5.91
Rot. Bonds7

About 1-ethoxyethyl 3-propan-2-ylcyclohexane-1-carboxylate;3-propan-2-ylcyclohexane-1-carboxylic acid

1-ethoxyethyl 3-propan-2-ylcyclohexane-1-carboxylate;3-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 91543007) has the molecular formula C24H44O5 and a molecular weight of 412.61 g/mol. Its IUPAC name is 1-ethoxyethyl 3-propan-2-ylcyclohexane-1-carboxylate;3-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-ethoxyethyl 3-propan-2-ylcyclohexane-1-carboxylate;3-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID91543007
Molecular FormulaC24H44O5
Molecular Weight412.61 g/mol
Exact Mass412.32
IUPAC Name1-ethoxyethyl 3-propan-2-ylcyclohexane-1-carboxylate;3-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)C1CCCC(C(=O)O)C1.CCOC(C)OC(=O)C1CCCC(C(C)C)C1
InChIInChI=1S/C14H26O3.C10H18O2/c1-5-16-11(4)17-14(15)13-8-6-7-12(9-13)10(2)3;1-7(2)8-4-3-5-9(6-8)10(11)12/h10-13H,5-9H2,1-4H3;7-9H,3-6H2,1-2H3,(H,11,12)
InChIKeySMJUFDOYGUGNEX-UHFFFAOYSA-N
XLogP5.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1R)-3-propan-2-ylcyclohexane-1-carboxylic acid
CID 59877468
3-pentan-2-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262957
cis-(1R,3S)-3-(1-aminoethyl)cyclohexane-1-carboxylic acid
CID 67863666
N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-propan-2-ylcyclohexane-1-carboxamide;1-ethoxyethyl 3-propan-2-ylcyclohexane-1-carboxylate;tris(1-ethoxypropyl 3-propan-2-ylcyclohexane-1-carboxylate);N-ethyl-3-propan-2-ylcyclohexane-1-carboxamide;N-(2-hydroxyethyl)-3-propan-2-ylcyclohexane-1-carboxamide;methane;propan-2-ylcyclohexane;1-[1-(3-propan-2-ylcyclohexanecarbonyl)oxyethoxymethoxy]ethyl 3-propan-2-ylcyclohexane-1-carboxylate;hydrate
CID 158577310
3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983583
3-(9-methyldecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262988
3-heptadecan-8-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262281
3-(13-methyltetradecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262558
1-[(3-hydroxycyclohexyl)methoxy]ethyl 3-hydroxycyclohexane-1-carboxylate
CID 89208135
3-(9-methyldecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262692
3-(17-methyloctadecan-9-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262646
3-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262953

Frequently Asked Questions

What is the IUPAC name of 1-ethoxyethyl 3-propan-2-ylcyclohexane-1-carboxylate;3-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-ethoxyethyl 3-propan-2-ylcyclohexane-1-carboxylate;3-propan-2-ylcyclohexane-1-carboxylic acid (CID 91543007) is 1-ethoxyethyl 3-propan-2-ylcyclohexane-1-carboxylate;3-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-ethoxyethyl 3-propan-2-ylcyclohexane-1-carboxylate;3-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-ethoxyethyl 3-propan-2-ylcyclohexane-1-carboxylate;3-propan-2-ylcyclohexane-1-carboxylic acid is CC(C)C1CCCC(C(=O)O)C1.CCOC(C)OC(=O)C1CCCC(C(C)C)C1.
What is the InChIKey of 1-ethoxyethyl 3-propan-2-ylcyclohexane-1-carboxylate;3-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is SMJUFDOYGUGNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3.C10H18O2/c1-5-16-11(4)17-14(15)13-8-6-7-12(9-13)10(2)3;1-7(2)8-4-3-5-9(6-8)10(11)12/h10-13H,5-9H2,1-4H3;7-9H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 1-ethoxyethyl 3-propan-2-ylcyclohexane-1-carboxylate;3-propan-2-ylcyclohexane-1-carboxylic acid?
1-ethoxyethyl 3-propan-2-ylcyclohexane-1-carboxylate;3-propan-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 412.61 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethyl 3-propan-2-ylcyclohexane-1-carboxylate;3-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 91543007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).