[(1S,5R,6S)-7,7-dimethyl-2-methylidene-6-bicyclo[3.1.1]heptanyl] acetate

C12H18O2 — CID 11127146

IUPAC[(1S,5R,6S)-7,7-dimethyl-2-methylidene-6-bicyclo[3.1.1]heptanyl] acetate
SMILESC=C1CC[C@H]2[C@H](OC(C)=O)[C@@H]1C2(C)C
InChIInChI=1S/C12H18O2/c1-7-5-6-9-11(14-8(2)13)10(7)12(9,3)4/h9-11H,1,5-6H2,2-4H3/t9-,10+,11-/m0/s1
InChIKeyNSUMZFLFAJHUFQ-AXFHLTTASA-N
MW194.27 g/mol
LogP2.54
Rot. Bonds1

About [(1S,5R,6S)-7,7-dimethyl-2-methylidene-6-bicyclo[3.1.1]heptanyl] acetate

[(1S,5R,6S)-7,7-dimethyl-2-methylidene-6-bicyclo[3.1.1]heptanyl] acetate (PubChem CID 11127146) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is [(1S,5R,6S)-7,7-dimethyl-2-methylidene-6-bicyclo[3.1.1]heptanyl] acetate.

Molecular Properties

Compound Name[(1S,5R,6S)-7,7-dimethyl-2-methylidene-6-bicyclo[3.1.1]heptanyl] acetate
PubChem CID11127146
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name[(1S,5R,6S)-7,7-dimethyl-2-methylidene-6-bicyclo[3.1.1]heptanyl] acetate
SMILESC=C1CC[C@H]2[C@H](OC(C)=O)[C@@H]1C2(C)C
InChIInChI=1S/C12H18O2/c1-7-5-6-9-11(14-8(2)13)10(7)12(9,3)4/h9-11H,1,5-6H2,2-4H3/t9-,10+,11-/m0/s1
InChIKeyNSUMZFLFAJHUFQ-AXFHLTTASA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1S,5R,6S)-7,7-dimethyl-2-methylidene-6-bicyclo[3.1.1]heptanyl] acetate 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

[2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate
CID 162931108
[(1R,2R,3S,5S,8S,10S)-2-acetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 102348634
[(1S,3S,4S,5R,6R,10S,12R,13S,14S)-6-acetyloxy-3,11,11,14-tetramethyl-7-methylidene-15-oxo-16-oxatetracyclo[11.2.1.01,5.010,12]hexadecan-4-yl] acetate
CID 118737222
[(2S,4aS,5S,8aR)-5-(hydroxymethyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
CID 11391855
[(1R,2S,3S,4R,5S,7R,8S,9S,10R)-3,5-diacetyloxy-8,10-dideuterio-2,6,6-trimethyl-11-methylidene-4-tricyclo[5.4.0.02,9]undecanyl] acetate
CID 11100957
(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl acetate
CID 101240124
[(1R,5R)-5-tert-butyl-2-methylidenecyclohexyl] acetate
CID 12027034
acetyl acetate;3,7,7-trimethylbicyclo[4.1.0]hept-2-ene
CID 174696157
(2,3,3-trimethyl-7-methylidene-2,3a,4,5,6,7a-hexahydro-1H-inden-5-yl) acetate
CID 89155104
(3,3,7-trimethyl-9-methylidene-10-oxo-4-tricyclo[5.4.0.02,8]undecanyl) acetate
CID 4555705
(6-acetyloxy-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl) 2-methylbut-2-enoate
CID 162940774
1-[(1R,4S,8S)-10,10-dimethyl-7-methylidene-4-bicyclo[6.2.0]decanyl]ethanone
CID 121415673

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6S)-7,7-dimethyl-2-methylidene-6-bicyclo[3.1.1]heptanyl] acetate?
The IUPAC name of [(1S,5R,6S)-7,7-dimethyl-2-methylidene-6-bicyclo[3.1.1]heptanyl] acetate (CID 11127146) is [(1S,5R,6S)-7,7-dimethyl-2-methylidene-6-bicyclo[3.1.1]heptanyl] acetate.
What is the SMILES notation for [(1S,5R,6S)-7,7-dimethyl-2-methylidene-6-bicyclo[3.1.1]heptanyl] acetate?
The canonical SMILES for [(1S,5R,6S)-7,7-dimethyl-2-methylidene-6-bicyclo[3.1.1]heptanyl] acetate is C=C1CC[C@H]2[C@H](OC(C)=O)[C@@H]1C2(C)C.
What is the InChIKey of [(1S,5R,6S)-7,7-dimethyl-2-methylidene-6-bicyclo[3.1.1]heptanyl] acetate?
The InChIKey is NSUMZFLFAJHUFQ-AXFHLTTASA-N. The full InChI is InChI=1S/C12H18O2/c1-7-5-6-9-11(14-8(2)13)10(7)12(9,3)4/h9-11H,1,5-6H2,2-4H3/t9-,10+,11-/m0/s1.
What are the key properties of [(1S,5R,6S)-7,7-dimethyl-2-methylidene-6-bicyclo[3.1.1]heptanyl] acetate?
[(1S,5R,6S)-7,7-dimethyl-2-methylidene-6-bicyclo[3.1.1]heptanyl] acetate has a molecular weight of 194.27 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6S)-7,7-dimethyl-2-methylidene-6-bicyclo[3.1.1]heptanyl] acetate is sourced from PubChem (CID 11127146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).