[2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate

C17H28O3 — CID 162931108

IUPAC[2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate
SMILESC=C1CCCC2(C)CCC(C(C)(C)O)C(OC(C)=O)C12
InChIInChI=1S/C17H28O3/c1-11-7-6-9-17(5)10-8-13(16(3,4)19)15(14(11)17)20-12(2)18/h13-15,19H,1,6-10H2,2-5H3
InChIKeyQIVOSAOEZNYGQW-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.46
Rot. Bonds2

About [2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate

[2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate (PubChem CID 162931108) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is [2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate
PubChem CID162931108
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name[2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate
SMILESC=C1CCCC2(C)CCC(C(C)(C)O)C(OC(C)=O)C12
InChIInChI=1S/C17H28O3/c1-11-7-6-9-17(5)10-8-13(16(3,4)19)15(14(11)17)20-12(2)18/h13-15,19H,1,6-10H2,2-5H3
InChIKeyQIVOSAOEZNYGQW-UHFFFAOYSA-N
XLogP3.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] 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

[(1S)-1-[(1S,3aS,7aS)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-oxopropyl] acetate
CID 10563588
[4,5-diacetyloxy-6-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]oxan-3-yl] acetate
CID 162816919
[(1S,5R,6S)-7,7-dimethyl-2-methylidene-6-bicyclo[3.1.1]heptanyl] acetate
CID 11127146
(4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl) 3-(4-hydroxyphenyl)prop-2-enoate
CID 72762271
N-[1-(3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl)-2-methylprop-1-enyl]formamide
CID 14658015
(2R,4aS,8aR)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-ol
CID 163193268
(1R,2R,4aS,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-ol
CID 163013781
(3aR,5aR,9aS,9bS)-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-2-one
CID 163188348
7a-methyl-4-methylidene-3-(2-methylpropyl)-2,3,3a,5,6,7-hexahydro-1H-indene
CID 71365257
2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
CID 162957392
(3aS,5aS,9aR,9bR)-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 25136690
[(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate
CID 11126665

Frequently Asked Questions

What is the IUPAC name of [2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate?
The IUPAC name of [2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate (CID 162931108) is [2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate?
The canonical SMILES for [2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate is C=C1CCCC2(C)CCC(C(C)(C)O)C(OC(C)=O)C12.
What is the InChIKey of [2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate?
The InChIKey is QIVOSAOEZNYGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-11-7-6-9-17(5)10-8-13(16(3,4)19)15(14(11)17)20-12(2)18/h13-15,19H,1,6-10H2,2-5H3.
What are the key properties of [2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate?
[2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate has a molecular weight of 280.41 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 162931108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).