(1S,3aE,8R,9aS)-1,4-dimethyl-8-prop-1-en-2-yl-1,2,3,6,7,8,9,9a-octahydrocyclopenta[8]annulen-5-one

C16H24O — CID 162825637

IUPAC(1S,3aE,8R,9aS)-1,4-dimethyl-8-prop-1-en-2-yl-1,2,3,6,7,8,9,9a-octahydrocyclopenta[8]annulen-5-one
SMILESC=C(C)[C@@H]1CCC(=O)/C(C)=C2/CC[C@H](C)[C@@H]2C1
InChIInChI=1S/C16H24O/c1-10(2)13-6-8-16(17)12(4)14-7-5-11(3)15(14)9-13/h11,13,15H,1,5-9H2,2-4H3/b14-12-/t11-,13+,15-/m0/s1
InChIKeyAXHSUILLDJSUJT-ZSWQVXJQSA-N
MW232.37 g/mol
LogP4.29
Rot. Bonds1

About (1S,3aE,8R,9aS)-1,4-dimethyl-8-prop-1-en-2-yl-1,2,3,6,7,8,9,9a-octahydrocyclopenta[8]annulen-5-one

(1S,3aE,8R,9aS)-1,4-dimethyl-8-prop-1-en-2-yl-1,2,3,6,7,8,9,9a-octahydrocyclopenta[8]annulen-5-one (PubChem CID 162825637) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is (1S,3aE,8R,9aS)-1,4-dimethyl-8-prop-1-en-2-yl-1,2,3,6,7,8,9,9a-octahydrocyclopenta[8]annulen-5-one.

Molecular Properties

Compound Name(1S,3aE,8R,9aS)-1,4-dimethyl-8-prop-1-en-2-yl-1,2,3,6,7,8,9,9a-octahydrocyclopenta[8]annulen-5-one
PubChem CID162825637
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Name(1S,3aE,8R,9aS)-1,4-dimethyl-8-prop-1-en-2-yl-1,2,3,6,7,8,9,9a-octahydrocyclopenta[8]annulen-5-one
SMILESC=C(C)[C@@H]1CCC(=O)/C(C)=C2/CC[C@H](C)[C@@H]2C1
InChIInChI=1S/C16H24O/c1-10(2)13-6-8-16(17)12(4)14-7-5-11(3)15(14)9-13/h11,13,15H,1,5-9H2,2-4H3/b14-12-/t11-,13+,15-/m0/s1
InChIKeyAXHSUILLDJSUJT-ZSWQVXJQSA-N
XLogP4.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,3aE,8R,9aS)-1,4-dimethyl-8-prop-1-en-2-yl-1,2,3,6,7,8,9,9a-octahydrocyclopenta[8]annulen-5-one with MolForge

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Related Compounds

(3S)-3,8-dimethyl-5-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one
CID 89486334
6-methyl-9-prop-1-en-2-yl-3-oxatricyclo[5.4.1.04,12]dodec-1(12)-en-2-one
CID 162896194
(3R,4S,4aR,6R)-3-hydroxy-4-methyl-6-prop-1-en-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
CID 163190831
4-methyl-6-prop-1-en-2-yl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol
CID 154134033
methyl 2-[(1R,7R,8aS)-4-methyl-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydroazulen-1-yl]acetate
CID 21159109
(3R,3aS,5S,8aR)-3-methyl-8-methylidene-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene
CID 102156162
(5S,8S,8aS)-3,8-dimethyl-5-prop-1-en-2-yl-1,2,4,5,6,7,8,8a-octahydroazulene
CID 15834756
(4aR)-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 5316284
(4R)-2,4-dimethyl-3-(3-methylbut-3-enyl)cyclohex-2-en-1-one
CID 92982551
(8S,8aR)-3,8-dimethyl-4-propan-2-ylidene-6,7,8,8a-tetrahydro-1H-azulene-2,5-dione
CID 162871957
2-[(5R,8R,8aR)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid
CID 25212131
(1E,5E,8R,10R)-1,5-dimethyl-8,10-bis(prop-1-en-2-yl)cyclododeca-1,5-diene
CID 14192378

Frequently Asked Questions

What is the IUPAC name of (1S,3aE,8R,9aS)-1,4-dimethyl-8-prop-1-en-2-yl-1,2,3,6,7,8,9,9a-octahydrocyclopenta[8]annulen-5-one?
The IUPAC name of (1S,3aE,8R,9aS)-1,4-dimethyl-8-prop-1-en-2-yl-1,2,3,6,7,8,9,9a-octahydrocyclopenta[8]annulen-5-one (CID 162825637) is (1S,3aE,8R,9aS)-1,4-dimethyl-8-prop-1-en-2-yl-1,2,3,6,7,8,9,9a-octahydrocyclopenta[8]annulen-5-one.
What is the SMILES notation for (1S,3aE,8R,9aS)-1,4-dimethyl-8-prop-1-en-2-yl-1,2,3,6,7,8,9,9a-octahydrocyclopenta[8]annulen-5-one?
The canonical SMILES for (1S,3aE,8R,9aS)-1,4-dimethyl-8-prop-1-en-2-yl-1,2,3,6,7,8,9,9a-octahydrocyclopenta[8]annulen-5-one is C=C(C)[C@@H]1CCC(=O)/C(C)=C2/CC[C@H](C)[C@@H]2C1.
What is the InChIKey of (1S,3aE,8R,9aS)-1,4-dimethyl-8-prop-1-en-2-yl-1,2,3,6,7,8,9,9a-octahydrocyclopenta[8]annulen-5-one?
The InChIKey is AXHSUILLDJSUJT-ZSWQVXJQSA-N. The full InChI is InChI=1S/C16H24O/c1-10(2)13-6-8-16(17)12(4)14-7-5-11(3)15(14)9-13/h11,13,15H,1,5-9H2,2-4H3/b14-12-/t11-,13+,15-/m0/s1.
What are the key properties of (1S,3aE,8R,9aS)-1,4-dimethyl-8-prop-1-en-2-yl-1,2,3,6,7,8,9,9a-octahydrocyclopenta[8]annulen-5-one?
(1S,3aE,8R,9aS)-1,4-dimethyl-8-prop-1-en-2-yl-1,2,3,6,7,8,9,9a-octahydrocyclopenta[8]annulen-5-one has a molecular weight of 232.37 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aE,8R,9aS)-1,4-dimethyl-8-prop-1-en-2-yl-1,2,3,6,7,8,9,9a-octahydrocyclopenta[8]annulen-5-one is sourced from PubChem (CID 162825637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).