(E)-8-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-6-methyloct-5-en-2-one

C18H30O2 — CID 23426349

IUPAC(E)-8-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-6-methyloct-5-en-2-one
SMILESC=C1CC[C@H](O)C(C)(C)[C@@H]1CC/C(C)=C/CCC(C)=O
InChIInChI=1S/C18H30O2/c1-13(7-6-8-15(3)19)9-11-16-14(2)10-12-17(20)18(16,4)5/h7,16-17,20H,2,6,8-12H2,1,3-5H3/b13-7+/t16-,17+/m1/s1
InChIKeyAXTSIJIRCLEZEN-NQADVFLWSA-N
MW278.44 g/mol
LogP4.44
Rot. Bonds6

About (E)-8-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-6-methyloct-5-en-2-one

(E)-8-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-6-methyloct-5-en-2-one (PubChem CID 23426349) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (E)-8-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-6-methyloct-5-en-2-one.

Molecular Properties

Compound Name(E)-8-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-6-methyloct-5-en-2-one
PubChem CID23426349
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name(E)-8-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-6-methyloct-5-en-2-one
SMILESC=C1CC[C@H](O)C(C)(C)[C@@H]1CC/C(C)=C/CCC(C)=O
InChIInChI=1S/C18H30O2/c1-13(7-6-8-15(3)19)9-11-16-14(2)10-12-17(20)18(16,4)5/h7,16-17,20H,2,6,8-12H2,1,3-5H3/b13-7+/t16-,17+/m1/s1
InChIKeyAXTSIJIRCLEZEN-NQADVFLWSA-N
XLogP4.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-8-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-6-methyloct-5-en-2-one with MolForge

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Related Compounds

1-Deoxycapsidiol
CID 14486926
6-Dehydropetasol
CID 5275908
Isopetasol
CID 11746594
4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one
CID 118284
Achilleol A
CID 5471312
Petasol
CID 5275907
(1R,4aS,8aR)-6-Isopropyl-8a-methyl-4-methylene-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol
CID 527304
Laevinol B
CID 5326375
Laevinol C
CID 5326386
laevinols D
CID 5326387
(2E)-3-Methyl-5-[(1R,3S)-2,2-dimethyl-3-hydroxy-6-methylenecyclohexyl]-2-pentene-1-ol
CID 11436359
(E)-8-[(5S)-5-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6-methyloct-5-en-2-one
CID 23426351

Frequently Asked Questions

What is the IUPAC name of (E)-8-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-6-methyloct-5-en-2-one?
The IUPAC name of (E)-8-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-6-methyloct-5-en-2-one (CID 23426349) is (E)-8-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-6-methyloct-5-en-2-one.
What is the SMILES notation for (E)-8-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-6-methyloct-5-en-2-one?
The canonical SMILES for (E)-8-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-6-methyloct-5-en-2-one is C=C1CC[C@H](O)C(C)(C)[C@@H]1CC/C(C)=C/CCC(C)=O.
What is the InChIKey of (E)-8-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-6-methyloct-5-en-2-one?
The InChIKey is AXTSIJIRCLEZEN-NQADVFLWSA-N. The full InChI is InChI=1S/C18H30O2/c1-13(7-6-8-15(3)19)9-11-16-14(2)10-12-17(20)18(16,4)5/h7,16-17,20H,2,6,8-12H2,1,3-5H3/b13-7+/t16-,17+/m1/s1.
What are the key properties of (E)-8-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-6-methyloct-5-en-2-one?
(E)-8-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-6-methyloct-5-en-2-one has a molecular weight of 278.44 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-6-methyloct-5-en-2-one is sourced from PubChem (CID 23426349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).