[(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl] formate

C14H24O3 — CID 11139240

IUPAC[(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl] formate
SMILESCC(=O)CC[C@H]1C(C)(C)CCC[C@]1(C)OC=O
InChIInChI=1S/C14H24O3/c1-11(16)6-7-12-13(2,3)8-5-9-14(12,4)17-10-15/h10,12H,5-9H2,1-4H3/t12-,14-/m0/s1
InChIKeyOSFKPMIUJFWIPQ-JSGCOSHPSA-N
MW240.34 g/mol
LogP3.11
Rot. Bonds5

About [(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl] formate

[(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl] formate (PubChem CID 11139240) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is [(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl] formate.

Molecular Properties

Compound Name[(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl] formate
PubChem CID11139240
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name[(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl] formate
SMILESCC(=O)CC[C@H]1C(C)(C)CCC[C@]1(C)OC=O
InChIInChI=1S/C14H24O3/c1-11(16)6-7-12-13(2,3)8-5-9-14(12,4)17-10-15/h10,12H,5-9H2,1-4H3/t12-,14-/m0/s1
InChIKeyOSFKPMIUJFWIPQ-JSGCOSHPSA-N
XLogP3.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2,5,5,8a-tetramethyl-1-(3-oxobutyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate
CID 78292129
4-hydroxy-4-methyl-1-[1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]hex-5-en-1-one
CID 73193179
[(1R,2R,8aS)-1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate;ethane;molecular hydrogen
CID 170570898
4-[3-oxo-3-[(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]propyl]-2H-furan-5-one
CID 10246301
[(1R,2R)-2-(3-iodo-4-oxo-3-prop-2-enyloct-7-enyl)-1,3,3-trimethylcyclohexyl] acetate
CID 11733449
4-[(1R)-2,2-dimethylcyclopropyl]butan-2-one
CID 134971339
cis-methyl (1R,2R)-2-(3-methoxy-3-oxopropyl)-1,3,3-trimethylcyclohexane-1-carboxylate
CID 10945512
4-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one
CID 162878409
cis-(1S,2S)-1,3,3-trimethyl-2-(3-methylbut-3-enyl)cyclohexan-1-ol
CID 132523465
(4S,4aR,8aS)-3,4a,8,8-tetramethyl-4-(3-oxobutyl)-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
CID 13392640
methyl (1R,4aS,8aS)-5,5,8a-trimethyl-1-(3-oxobutyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
CID 11438207
cis-methyl (1R,2R)-1,3,3-trimethyl-2-(3-oxopropyl)cyclohexane-1-carboxylate
CID 10977574

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl] formate?
The IUPAC name of [(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl] formate (CID 11139240) is [(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl] formate.
What is the SMILES notation for [(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl] formate?
The canonical SMILES for [(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl] formate is CC(=O)CC[C@H]1C(C)(C)CCC[C@]1(C)OC=O.
What is the InChIKey of [(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl] formate?
The InChIKey is OSFKPMIUJFWIPQ-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H24O3/c1-11(16)6-7-12-13(2,3)8-5-9-14(12,4)17-10-15/h10,12H,5-9H2,1-4H3/t12-,14-/m0/s1.
What are the key properties of [(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl] formate?
[(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl] formate has a molecular weight of 240.34 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl] formate is sourced from PubChem (CID 11139240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).