methyl 2-[(1R,6R)-6-hydroxy-1,3,3-trimethyl-2-methylidenecyclohexyl]acetate

C13H22O3 — CID 11253130

IUPACmethyl 2-[(1R,6R)-6-hydroxy-1,3,3-trimethyl-2-methylidenecyclohexyl]acetate
SMILESC=C1C(C)(C)CC[C@@H](O)[C@]1(C)CC(=O)OC
InChIInChI=1S/C13H22O3/c1-9-12(2,3)7-6-10(14)13(9,4)8-11(15)16-5/h10,14H,1,6-8H2,2-5H3/t10-,13-/m1/s1
InChIKeyJMIXOHFVVVCMDL-ZWNOBZJWSA-N
MW226.32 g/mol
LogP2.29
Rot. Bonds2

About methyl 2-[(1R,6R)-6-hydroxy-1,3,3-trimethyl-2-methylidenecyclohexyl]acetate

methyl 2-[(1R,6R)-6-hydroxy-1,3,3-trimethyl-2-methylidenecyclohexyl]acetate (PubChem CID 11253130) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 2-[(1R,6R)-6-hydroxy-1,3,3-trimethyl-2-methylidenecyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,6R)-6-hydroxy-1,3,3-trimethyl-2-methylidenecyclohexyl]acetate
PubChem CID11253130
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl 2-[(1R,6R)-6-hydroxy-1,3,3-trimethyl-2-methylidenecyclohexyl]acetate
SMILESC=C1C(C)(C)CC[C@@H](O)[C@]1(C)CC(=O)OC
InChIInChI=1S/C13H22O3/c1-9-12(2,3)7-6-10(14)13(9,4)8-11(15)16-5/h10,14H,1,6-8H2,2-5H3/t10-,13-/m1/s1
InChIKeyJMIXOHFVVVCMDL-ZWNOBZJWSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(1R,2R)-1,2-dihydroxycyclohexyl]acetate
CID 11600811
methyl 2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetate
CID 98469645
methyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]acetate
CID 66098304
methyl 2-[(1S,2R,3R)-3-hydroxy-2-(hydroxymethyl)-1-methylcyclopentyl]acetate
CID 10750624
methyl 2-(3-methyl-2-oxooxolan-3-yl)acetate
CID 86198190
methyl 2-(1-bicyclo[2.1.0]pentanyl)acetate
CID 171036863
methyl 2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetate
CID 14337578
methyl 2-[1-(aminomethyl)-4,4-dimethylcycloheptyl]acetate
CID 66098922
methyl 2-(2-acetyl-1-methylcyclopent-2-en-1-yl)acetate
CID 101166725
methyl 2-(5-hydroxy-2-methyl-1,3-dioxan-2-yl)acetate
CID 130129881
methyl 2-[1-[(5,5-dimethyloxolan-2-yl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107776136
methyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate
CID 10965493

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,6R)-6-hydroxy-1,3,3-trimethyl-2-methylidenecyclohexyl]acetate?
The IUPAC name of methyl 2-[(1R,6R)-6-hydroxy-1,3,3-trimethyl-2-methylidenecyclohexyl]acetate (CID 11253130) is methyl 2-[(1R,6R)-6-hydroxy-1,3,3-trimethyl-2-methylidenecyclohexyl]acetate.
What is the SMILES notation for methyl 2-[(1R,6R)-6-hydroxy-1,3,3-trimethyl-2-methylidenecyclohexyl]acetate?
The canonical SMILES for methyl 2-[(1R,6R)-6-hydroxy-1,3,3-trimethyl-2-methylidenecyclohexyl]acetate is C=C1C(C)(C)CC[C@@H](O)[C@]1(C)CC(=O)OC.
What is the InChIKey of methyl 2-[(1R,6R)-6-hydroxy-1,3,3-trimethyl-2-methylidenecyclohexyl]acetate?
The InChIKey is JMIXOHFVVVCMDL-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H22O3/c1-9-12(2,3)7-6-10(14)13(9,4)8-11(15)16-5/h10,14H,1,6-8H2,2-5H3/t10-,13-/m1/s1.
What are the key properties of methyl 2-[(1R,6R)-6-hydroxy-1,3,3-trimethyl-2-methylidenecyclohexyl]acetate?
methyl 2-[(1R,6R)-6-hydroxy-1,3,3-trimethyl-2-methylidenecyclohexyl]acetate has a molecular weight of 226.32 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,6R)-6-hydroxy-1,3,3-trimethyl-2-methylidenecyclohexyl]acetate is sourced from PubChem (CID 11253130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).