(1S,5S)-3,5-dimethyl-3-prop-2-enylbicyclo[3.3.1]nonane-2,9-dione

C14H20O2 — CID 10867813

IUPAC(1S,5S)-3,5-dimethyl-3-prop-2-enylbicyclo[3.3.1]nonane-2,9-dione
SMILESC=CCC1(C)C[C@]2(C)CCC[C@H](C1=O)C2=O
InChIInChI=1S/C14H20O2/c1-4-7-13(2)9-14(3)8-5-6-10(11(13)15)12(14)16/h4,10H,1,5-9H2,2-3H3/t10-,13?,14+/m1/s1
InChIKeyQKZWHMHCPZUIHL-QQMGMQKYSA-N
MW220.31 g/mol
LogP2.92
Rot. Bonds2

About (1S,5S)-3,5-dimethyl-3-prop-2-enylbicyclo[3.3.1]nonane-2,9-dione

(1S,5S)-3,5-dimethyl-3-prop-2-enylbicyclo[3.3.1]nonane-2,9-dione (PubChem CID 10867813) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (1S,5S)-3,5-dimethyl-3-prop-2-enylbicyclo[3.3.1]nonane-2,9-dione.

Molecular Properties

Compound Name(1S,5S)-3,5-dimethyl-3-prop-2-enylbicyclo[3.3.1]nonane-2,9-dione
PubChem CID10867813
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(1S,5S)-3,5-dimethyl-3-prop-2-enylbicyclo[3.3.1]nonane-2,9-dione
SMILESC=CCC1(C)C[C@]2(C)CCC[C@H](C1=O)C2=O
InChIInChI=1S/C14H20O2/c1-4-7-13(2)9-14(3)8-5-6-10(11(13)15)12(14)16/h4,10H,1,5-9H2,2-3H3/t10-,13?,14+/m1/s1
InChIKeyQKZWHMHCPZUIHL-QQMGMQKYSA-N
XLogP2.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-methyl-3-prop-2-enylcyclohexane-1,2-dione
CID 13156859
(3S,5S)-5-(hydroxymethyl)-3-methyl-3-prop-2-enylpyrrolidin-2-one
CID 142636257
3-methyl-3-prop-2-enyloxepan-2-one
CID 174899339
(7S)-7-methyl-7-prop-2-enylcyclohept-2-en-1-one
CID 130643883
1,2-dimethyl-1-prop-2-enylcyclopentane
CID 148975719
6-methyl-6-prop-2-enylcyclohex-2-en-1-one
CID 13024680
cis-(1R,2R)-2-methyl-2-prop-2-enylcyclopentane-1-thiol
CID 145359275
trans-(2R,6S)-6-but-2-ynyl-2-hydroxy-2-prop-2-enylcyclohexan-1-one
CID 102373505
2-ethenyl-2,6-dimethylcyclohexan-1-one
CID 12870171
(1S,6R)-7-methyl-7-prop-2-enylbicyclo[4.1.0]heptan-2-one
CID 134924832
trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one
CID 10725788
trans-(2R,3S)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one
CID 11229012

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3,5-dimethyl-3-prop-2-enylbicyclo[3.3.1]nonane-2,9-dione?
The IUPAC name of (1S,5S)-3,5-dimethyl-3-prop-2-enylbicyclo[3.3.1]nonane-2,9-dione (CID 10867813) is (1S,5S)-3,5-dimethyl-3-prop-2-enylbicyclo[3.3.1]nonane-2,9-dione.
What is the SMILES notation for (1S,5S)-3,5-dimethyl-3-prop-2-enylbicyclo[3.3.1]nonane-2,9-dione?
The canonical SMILES for (1S,5S)-3,5-dimethyl-3-prop-2-enylbicyclo[3.3.1]nonane-2,9-dione is C=CCC1(C)C[C@]2(C)CCC[C@H](C1=O)C2=O.
What is the InChIKey of (1S,5S)-3,5-dimethyl-3-prop-2-enylbicyclo[3.3.1]nonane-2,9-dione?
The InChIKey is QKZWHMHCPZUIHL-QQMGMQKYSA-N. The full InChI is InChI=1S/C14H20O2/c1-4-7-13(2)9-14(3)8-5-6-10(11(13)15)12(14)16/h4,10H,1,5-9H2,2-3H3/t10-,13?,14+/m1/s1.
What are the key properties of (1S,5S)-3,5-dimethyl-3-prop-2-enylbicyclo[3.3.1]nonane-2,9-dione?
(1S,5S)-3,5-dimethyl-3-prop-2-enylbicyclo[3.3.1]nonane-2,9-dione has a molecular weight of 220.31 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3,5-dimethyl-3-prop-2-enylbicyclo[3.3.1]nonane-2,9-dione is sourced from PubChem (CID 10867813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).