[(1R,4R,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] acetate

C17H26O2 — CID 163185387

IUPAC[(1R,4R,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] acetate
SMILESCC(=O)O[C@@H]1C/C=C(\C)CC[C@H]2[C@@H](C=C1C)C2(C)C
InChIInChI=1S/C17H26O2/c1-11-6-8-14-15(17(14,4)5)10-12(2)16(9-7-11)19-13(3)18/h7,10,14-16H,6,8-9H2,1-5H3/b11-7+,12-10?/t14-,15+,16+/m0/s1
InChIKeyNHDCQMVLIJWKMN-GADQNTIDSA-N
MW262.39 g/mol
LogP4.27
Rot. Bonds1

About [(1R,4R,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] acetate

[(1R,4R,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] acetate (PubChem CID 163185387) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is [(1R,4R,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] acetate.

Molecular Properties

Compound Name[(1R,4R,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] acetate
PubChem CID163185387
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name[(1R,4R,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] acetate
SMILESCC(=O)O[C@@H]1C/C=C(\C)CC[C@H]2[C@@H](C=C1C)C2(C)C
InChIInChI=1S/C17H26O2/c1-11-6-8-14-15(17(14,4)5)10-12(2)16(9-7-11)19-13(3)18/h7,10,14-16H,6,8-9H2,1-5H3/b11-7+,12-10?/t14-,15+,16+/m0/s1
InChIKeyNHDCQMVLIJWKMN-GADQNTIDSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2E,4S,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] (E)-2-methylbut-2-enoate
CID 162999924
acetyl acetate;3,7,7-trimethylbicyclo[4.1.0]hept-2-ene
CID 174696157
(1S,2E,6E)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene
CID 164666823
[(3S,3aS,6E,9R,10E,12aR)-6,10,12a-trimethyl-1-oxo-3-prop-1-en-2-yl-2,3,3a,4,5,8,9,12-octahydrocyclopenta[11]annulen-9-yl] acetate
CID 70675884
5,8-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one
CID 162994490
(1R,2Z,6E,10E,14S)-4-hydroxy-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-triene-3-carbaldehyde
CID 10638118
(1S,6R,14R)-4,8,12,15,15-pentamethylbicyclo[12.1.0]pentadeca-4,8,12-trien-6-ol
CID 162866573
[(4Z)-8-acetyloxy-5-methylcyclooct-4-en-1-yl] acetate
CID 23092778
[(2E,4R,9E)-4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] 4-hydroxybenzoate
CID 57340572
[(2Z,4R,9E)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-2-methylbut-2-enoate
CID 177467374
(1R,3E,5R,7S,10Z,12S,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-dien-2-one
CID 71561554
[(1S,3aR,9S,12aS)-3a,6-dimethyl-10-methylidene-3-oxo-1-prop-1-en-2-yl-2,4,7,8,9,11,12,12a-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate
CID 162918348

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] acetate?
The IUPAC name of [(1R,4R,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] acetate (CID 163185387) is [(1R,4R,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] acetate.
What is the SMILES notation for [(1R,4R,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] acetate?
The canonical SMILES for [(1R,4R,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] acetate is CC(=O)O[C@@H]1C/C=C(\C)CC[C@H]2[C@@H](C=C1C)C2(C)C.
What is the InChIKey of [(1R,4R,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] acetate?
The InChIKey is NHDCQMVLIJWKMN-GADQNTIDSA-N. The full InChI is InChI=1S/C17H26O2/c1-11-6-8-14-15(17(14,4)5)10-12(2)16(9-7-11)19-13(3)18/h7,10,14-16H,6,8-9H2,1-5H3/b11-7+,12-10?/t14-,15+,16+/m0/s1.
What are the key properties of [(1R,4R,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] acetate?
[(1R,4R,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] acetate has a molecular weight of 262.39 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] acetate is sourced from PubChem (CID 163185387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).