1-(2-methoxy-3,3-dimethyl-6-octoxycyclohexyl)ethanone

C19H36O3 — CID 19699689

IUPAC1-(2-methoxy-3,3-dimethyl-6-octoxycyclohexyl)ethanone
SMILESCCCCCCCCOC1CCC(C)(C)C(OC)C1C(C)=O
InChIInChI=1S/C19H36O3/c1-6-7-8-9-10-11-14-22-16-12-13-19(3,4)18(21-5)17(16)15(2)20/h16-18H,6-14H2,1-5H3
InChIKeyHOCXCRSQMLTMGA-UHFFFAOYSA-N
MW312.49 g/mol
LogP4.77
Rot. Bonds10

About 1-(2-methoxy-3,3-dimethyl-6-octoxycyclohexyl)ethanone

1-(2-methoxy-3,3-dimethyl-6-octoxycyclohexyl)ethanone (PubChem CID 19699689) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is 1-(2-methoxy-3,3-dimethyl-6-octoxycyclohexyl)ethanone.

Molecular Properties

Compound Name1-(2-methoxy-3,3-dimethyl-6-octoxycyclohexyl)ethanone
PubChem CID19699689
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Name1-(2-methoxy-3,3-dimethyl-6-octoxycyclohexyl)ethanone
SMILESCCCCCCCCOC1CCC(C)(C)C(OC)C1C(C)=O
InChIInChI=1S/C19H36O3/c1-6-7-8-9-10-11-14-22-16-12-13-19(3,4)18(21-5)17(16)15(2)20/h16-18H,6-14H2,1-5H3
InChIKeyHOCXCRSQMLTMGA-UHFFFAOYSA-N
XLogP4.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.49
LogP ≤ 54.77
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-amino-N-[(1S,2S,6R)-2-methoxy-3,3-dimethyl-6-octoxycyclohexyl]acetamide;2,2,2-trifluoroacetic acid
CID 67672346
5-butoxy-N,2,2-trimethylcyclopentan-1-amine
CID 79857081
2-[(1S,2S)-5,5-dimethyl-2-octoxycyclohexyl]acetaldehyde
CID 57075289
N-ethyl-6-heptoxy-2,2-dimethylcyclohexan-1-amine
CID 79835866
heptoxycyclopropane
CID 54099544
2-heptoxycyclohexan-1-ol
CID 18953012
3-hexoxythiolane-2-carboxylic acid
CID 18953096
(2-hexoxycyclopentyl) formate
CID 57110309
methyl 1-(cyclopropylamino)-3-heptoxycyclopentane-1-carboxylate
CID 79646967
3-heptoxy-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79648352
4-decoxythiolane-3-carboxylic acid
CID 18953022
4-decoxy-2,2,6,6-tetramethylpiperidine
CID 141105994

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-3,3-dimethyl-6-octoxycyclohexyl)ethanone?
The IUPAC name of 1-(2-methoxy-3,3-dimethyl-6-octoxycyclohexyl)ethanone (CID 19699689) is 1-(2-methoxy-3,3-dimethyl-6-octoxycyclohexyl)ethanone.
What is the SMILES notation for 1-(2-methoxy-3,3-dimethyl-6-octoxycyclohexyl)ethanone?
The canonical SMILES for 1-(2-methoxy-3,3-dimethyl-6-octoxycyclohexyl)ethanone is CCCCCCCCOC1CCC(C)(C)C(OC)C1C(C)=O.
What is the InChIKey of 1-(2-methoxy-3,3-dimethyl-6-octoxycyclohexyl)ethanone?
The InChIKey is HOCXCRSQMLTMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3/c1-6-7-8-9-10-11-14-22-16-12-13-19(3,4)18(21-5)17(16)15(2)20/h16-18H,6-14H2,1-5H3.
What are the key properties of 1-(2-methoxy-3,3-dimethyl-6-octoxycyclohexyl)ethanone?
1-(2-methoxy-3,3-dimethyl-6-octoxycyclohexyl)ethanone has a molecular weight of 312.49 g/mol, XLogP of 4.77, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-3,3-dimethyl-6-octoxycyclohexyl)ethanone is sourced from PubChem (CID 19699689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).