[(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl acetate

C11H20O2 — CID 7367089

IUPAC[(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC[C@H](C)C[C@H]1C
InChIInChI=1S/C11H20O2/c1-8-4-5-11(9(2)6-8)7-13-10(3)12/h8-9,11H,4-7H2,1-3H3/t8-,9+,11-/m0/s1
InChIKeyKLSKYUJILONZTN-NGZCFLSTSA-N
MW184.28 g/mol
LogP2.62
Rot. Bonds2

About [(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl acetate

[(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl acetate (PubChem CID 7367089) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is [(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl acetate
PubChem CID7367089
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name[(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC[C@H](C)C[C@H]1C
InChIInChI=1S/C11H20O2/c1-8-4-5-11(9(2)6-8)7-13-10(3)12/h8-9,11H,4-7H2,1-3H3/t8-,9+,11-/m0/s1
InChIKeyKLSKYUJILONZTN-NGZCFLSTSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2,4-dimethylcyclohexyl)methyl 2-(diethylamino)acetate
CID 5112470
[(1R,2R,4R)-2,4-dimethylcyclohexyl]methyl 2-pyrrolidin-1-ium-1-ylacetate
CID 7407686
ethane;(4-methylcyclohexyl)methyl acetate
CID 144507702
[(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl 2-(1-methylpiperidin-1-ium-1-yl)acetate
CID 7123650
[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl acetate
CID 134129812
2-(2,4-dimethylcyclohexyl)acetic acid
CID 64774330
cyclopropylmethyl acetate
CID 538333
(4-methyl-8-tricyclo[5.2.1.02,6]decanyl)methyl acetate
CID 126489359
trans-(1R,2S)-2-(acetyloxymethyl)cyclohexane-1-carboxylic acid
CID 139948026
(2,4-diacetyloxy-5-bromo-3-methylcyclohexyl)methyl acetate
CID 66603334
azetidin-3-ylmethyl acetate
CID 66592470
[(1R,2R,3S,4S)-2,3,4,5-tetraacetyloxycyclohexyl]methyl acetate
CID 153447573

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl acetate?
The IUPAC name of [(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl acetate (CID 7367089) is [(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl acetate.
What is the SMILES notation for [(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl acetate?
The canonical SMILES for [(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl acetate is CC(=O)OC[C@@H]1CC[C@H](C)C[C@H]1C.
What is the InChIKey of [(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl acetate?
The InChIKey is KLSKYUJILONZTN-NGZCFLSTSA-N. The full InChI is InChI=1S/C11H20O2/c1-8-4-5-11(9(2)6-8)7-13-10(3)12/h8-9,11H,4-7H2,1-3H3/t8-,9+,11-/m0/s1.
What are the key properties of [(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl acetate?
[(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl acetate has a molecular weight of 184.28 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl acetate is sourced from PubChem (CID 7367089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).