(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl) acetate

C17H28O2 — CID 174986883

IUPAC(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl) acetate
SMILESCC(=O)OC1CC(C)C2CC(=C(C)C)CC2C(C)C1
InChIInChI=1S/C17H28O2/c1-10(2)14-8-16-11(3)6-15(19-13(5)18)7-12(4)17(16)9-14/h11-12,15-17H,6-9H2,1-5H3
InChIKeyVNDUDDUEFXQMBH-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.35
Rot. Bonds1

About (4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl) acetate

(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl) acetate (PubChem CID 174986883) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is (4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl) acetate.

Molecular Properties

Compound Name(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl) acetate
PubChem CID174986883
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl) acetate
SMILESCC(=O)OC1CC(C)C2CC(=C(C)C)CC2C(C)C1
InChIInChI=1S/C17H28O2/c1-10(2)14-8-16-11(3)6-15(19-13(5)18)7-12(4)17(16)9-14/h11-12,15-17H,6-9H2,1-5H3
InChIKeyVNDUDDUEFXQMBH-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.35
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

(4,8-dimethyl-2-prop-2-enylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl) acetate
CID 175477796
2-(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl)acetic acid
CID 175109499
[(1R,3S)-3-acetyloxy-5-bromocyclohexyl] acetate
CID 134901795
(6,7,8,8-tetramethyl-8-azoniabicyclo[3.2.1]octan-3-yl) acetate
CID 59951372
2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl acetate
CID 142155546
[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] acetate
CID 70197099
(6-acetyloxycyclodecyl) acetate
CID 539578
[(1R,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl] acetate
CID 853444
(2,3,5-trimethylcyclopentyl) acetate
CID 131862740
[(2R,4aR,8S,8aR)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-2-yl] acetate
CID 162930519
[(8R)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-2-yl] acetate
CID 91747336
[(3R,4aS,5R,6R,7aR)-5-hydroxy-6-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-3-yl] acetate
CID 11106722

Frequently Asked Questions

What is the IUPAC name of (4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl) acetate?
The IUPAC name of (4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl) acetate (CID 174986883) is (4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl) acetate.
What is the SMILES notation for (4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl) acetate?
The canonical SMILES for (4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl) acetate is CC(=O)OC1CC(C)C2CC(=C(C)C)CC2C(C)C1.
What is the InChIKey of (4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl) acetate?
The InChIKey is VNDUDDUEFXQMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-10(2)14-8-16-11(3)6-15(19-13(5)18)7-12(4)17(16)9-14/h11-12,15-17H,6-9H2,1-5H3.
What are the key properties of (4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl) acetate?
(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl) acetate has a molecular weight of 264.41 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl) acetate is sourced from PubChem (CID 174986883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).