(2S,6R,8E)-2,6,10,10-tetramethylcycloundec-8-ene-1,5-dione

C15H24O2 — CID 91750067

IUPAC(2S,6R,8E)-2,6,10,10-tetramethylcycloundec-8-ene-1,5-dione
SMILESC[C@@H]1C/C=C/C(C)(C)CC(=O)[C@@H](C)CCC1=O
InChIInChI=1S/C15H24O2/c1-11-6-5-9-15(3,4)10-14(17)12(2)7-8-13(11)16/h5,9,11-12H,6-8,10H2,1-4H3/b9-5+/t11-,12+/m1/s1
InChIKeyMSVVNYKZJZHIJV-UEUGTDCTSA-N
MW236.35 g/mol
LogP3.55
Rot. Bonds

About (2S,6R,8E)-2,6,10,10-tetramethylcycloundec-8-ene-1,5-dione

(2S,6R,8E)-2,6,10,10-tetramethylcycloundec-8-ene-1,5-dione (PubChem CID 91750067) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (2S,6R,8E)-2,6,10,10-tetramethylcycloundec-8-ene-1,5-dione.

Molecular Properties

Compound Name(2S,6R,8E)-2,6,10,10-tetramethylcycloundec-8-ene-1,5-dione
PubChem CID91750067
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(2S,6R,8E)-2,6,10,10-tetramethylcycloundec-8-ene-1,5-dione
SMILESC[C@@H]1C/C=C/C(C)(C)CC(=O)[C@@H](C)CCC1=O
InChIInChI=1S/C15H24O2/c1-11-6-5-9-15(3,4)10-14(17)12(2)7-8-13(11)16/h5,9,11-12H,6-8,10H2,1-4H3/b9-5+/t11-,12+/m1/s1
InChIKeyMSVVNYKZJZHIJV-UEUGTDCTSA-N
XLogP3.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.55
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

Tetrahydro-pseudo-ionone
CID 102604
Dihydrodehydro-beta-ionone
CID 577126
Dihydro-alpha-ionone
CID 35821
3-(3-Butenyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 105426
Ethanone, 1-(3-cycloocten-1-yl)-
CID 56841839
1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-pentanone
CID 109420
5-Cyclotetradecen-1-one, 3-methyl-, (5Z)-
CID 11855994
5-Cyclopentadecen-1-one, 3-methyl-
CID 54116156
5-Cyclotetradecen-1-one, 3-methyl-, (5E)-
CID 66823518
1-[1,6-Dimethyl-4-(4-methyl-3-penten-1-yl)-3-cyclohexen-1-yl]ethanone
CID 93686
Humuladienone
CID 101297706
4-((1R)-2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-butanone
CID 12858404

Frequently Asked Questions

What is the IUPAC name of (2S,6R,8E)-2,6,10,10-tetramethylcycloundec-8-ene-1,5-dione?
The IUPAC name of (2S,6R,8E)-2,6,10,10-tetramethylcycloundec-8-ene-1,5-dione (CID 91750067) is (2S,6R,8E)-2,6,10,10-tetramethylcycloundec-8-ene-1,5-dione.
What is the SMILES notation for (2S,6R,8E)-2,6,10,10-tetramethylcycloundec-8-ene-1,5-dione?
The canonical SMILES for (2S,6R,8E)-2,6,10,10-tetramethylcycloundec-8-ene-1,5-dione is C[C@@H]1C/C=C/C(C)(C)CC(=O)[C@@H](C)CCC1=O.
What is the InChIKey of (2S,6R,8E)-2,6,10,10-tetramethylcycloundec-8-ene-1,5-dione?
The InChIKey is MSVVNYKZJZHIJV-UEUGTDCTSA-N. The full InChI is InChI=1S/C15H24O2/c1-11-6-5-9-15(3,4)10-14(17)12(2)7-8-13(11)16/h5,9,11-12H,6-8,10H2,1-4H3/b9-5+/t11-,12+/m1/s1.
What are the key properties of (2S,6R,8E)-2,6,10,10-tetramethylcycloundec-8-ene-1,5-dione?
(2S,6R,8E)-2,6,10,10-tetramethylcycloundec-8-ene-1,5-dione has a molecular weight of 236.35 g/mol, XLogP of 3.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,8E)-2,6,10,10-tetramethylcycloundec-8-ene-1,5-dione is sourced from PubChem (CID 91750067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).