[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]methyl 2,2-dimethylpropanoate

C15H26O3 — CID 11299798

IUPAC[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]methyl 2,2-dimethylpropanoate
SMILESC=C1CC[C@H](O)C(C)(C)[C@@H]1COC(=O)C(C)(C)C
InChIInChI=1S/C15H26O3/c1-10-7-8-12(16)15(5,6)11(10)9-18-13(17)14(2,3)4/h11-12,16H,1,7-9H2,2-6H3/t11-,12+/m1/s1
InChIKeyLXFUJHIZDMZWIM-NEPJUHHUSA-N
MW254.37 g/mol
LogP2.93
Rot. Bonds2

About [(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]methyl 2,2-dimethylpropanoate

[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]methyl 2,2-dimethylpropanoate (PubChem CID 11299798) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is [(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]methyl 2,2-dimethylpropanoate
PubChem CID11299798
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]methyl 2,2-dimethylpropanoate
SMILESC=C1CC[C@H](O)C(C)(C)[C@@H]1COC(=O)C(C)(C)C
InChIInChI=1S/C15H26O3/c1-10-7-8-12(16)15(5,6)11(10)9-18-13(17)14(2,3)4/h11-12,16H,1,7-9H2,2-6H3/t11-,12+/m1/s1
InChIKeyLXFUJHIZDMZWIM-NEPJUHHUSA-N
XLogP2.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]methyl 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl acetate
CID 101240124
[(1S,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate
CID 10582528
(3-methylidenecyclohexyl)methyl 2,2-dimethylpropanoate
CID 89147948
[(1R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]methyl acetate
CID 11337006
2-[(1S)-2,2-dimethyl-6-methylidene-3-oxocyclohexyl]ethyl 2,2-dimethylpropanoate
CID 15867276
1-(2,2,3-trimethyl-6-methylidenecyclohexyl)propan-2-one
CID 86124807
(2S,4aR,5S,8aS)-5-[2-[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 162937517
(4aR,8aR)-5-[2-[(4aR,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 154790326
[4-(hydroxymethyl)cyclohexyl]methyl 2,2-dimethylpropanoate
CID 15349892
(1-tert-butylcyclopentyl)methyl 2,2-dimethylpropanoate
CID 90148547
[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 11768834
[(2S,3S)-3-formyloxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 10419913

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]methyl 2,2-dimethylpropanoate (CID 11299798) is [(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]methyl 2,2-dimethylpropanoate is C=C1CC[C@H](O)C(C)(C)[C@@H]1COC(=O)C(C)(C)C.
What is the InChIKey of [(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]methyl 2,2-dimethylpropanoate?
The InChIKey is LXFUJHIZDMZWIM-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H26O3/c1-10-7-8-12(16)15(5,6)11(10)9-18-13(17)14(2,3)4/h11-12,16H,1,7-9H2,2-6H3/t11-,12+/m1/s1.
What are the key properties of [(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]methyl 2,2-dimethylpropanoate?
[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]methyl 2,2-dimethylpropanoate has a molecular weight of 254.37 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11299798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).