(1R,4R,5S,9S)-4-methyl-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one

C14H20O — CID 102595376

IUPAC(1R,4R,5S,9S)-4-methyl-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one
SMILESC=C1C[C@@H]2CC[C@@]3(CC[C@@H](C)[C@@H]3C1)C2=O
InChIInChI=1S/C14H20O/c1-9-7-11-4-6-14(13(11)15)5-3-10(2)12(14)8-9/h10-12H,1,3-8H2,2H3/t10-,11+,12+,14-/m1/s1
InChIKeyPAMOVERVZIWXLQ-OWTLIXCDSA-N
MW204.31 g/mol
LogP3.35
Rot. Bonds

About (1R,4R,5S,9S)-4-methyl-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one

(1R,4R,5S,9S)-4-methyl-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one (PubChem CID 102595376) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is (1R,4R,5S,9S)-4-methyl-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one.

Molecular Properties

Compound Name(1R,4R,5S,9S)-4-methyl-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one
PubChem CID102595376
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name(1R,4R,5S,9S)-4-methyl-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one
SMILESC=C1C[C@@H]2CC[C@@]3(CC[C@@H](C)[C@@H]3C1)C2=O
InChIInChI=1S/C14H20O/c1-9-7-11-4-6-14(13(11)15)5-3-10(2)12(14)8-9/h10-12H,1,3-8H2,2H3/t10-,11+,12+,14-/m1/s1
InChIKeyPAMOVERVZIWXLQ-OWTLIXCDSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R,5S,9R)-4-methyl-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one
CID 102595375
(1S,5R,9R)-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one
CID 102595372
5-ethenyl-2-methylbicyclo[3.2.0]heptan-6-one
CID 14062851
(1R,3R,6R,8R)-3-hydroxy-6,8-dimethyltricyclo[5.3.1.03,8]undecan-2-one
CID 134857045
1,8-dimethyl-4-methylidenespiro[4.5]decan-3-one
CID 12972302
(1S,7R)-9-methylidenebicyclo[5.3.1]undecan-11-one
CID 10678899
7-methyltricyclo[4.3.0.01,3]nonane
CID 123597135
(1S,2S,7S,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-4-en-3-one
CID 21124009
6,8-dimethylbicyclo[4.3.1]dec-7-en-10-one
CID 130037349
(1R,3S,6R,9R)-3-methyl-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione
CID 139092807
(1R,2S,5S,7S,8S)-2,8-dimethyltricyclo[5.3.0.02,5]decan-6-one
CID 15516754
(1S,4R)-spiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-one
CID 130826859

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,9S)-4-methyl-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one?
The IUPAC name of (1R,4R,5S,9S)-4-methyl-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one (CID 102595376) is (1R,4R,5S,9S)-4-methyl-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one.
What is the SMILES notation for (1R,4R,5S,9S)-4-methyl-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one?
The canonical SMILES for (1R,4R,5S,9S)-4-methyl-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one is C=C1C[C@@H]2CC[C@@]3(CC[C@@H](C)[C@@H]3C1)C2=O.
What is the InChIKey of (1R,4R,5S,9S)-4-methyl-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one?
The InChIKey is PAMOVERVZIWXLQ-OWTLIXCDSA-N. The full InChI is InChI=1S/C14H20O/c1-9-7-11-4-6-14(13(11)15)5-3-10(2)12(14)8-9/h10-12H,1,3-8H2,2H3/t10-,11+,12+,14-/m1/s1.
What are the key properties of (1R,4R,5S,9S)-4-methyl-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one?
(1R,4R,5S,9S)-4-methyl-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one has a molecular weight of 204.31 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,9S)-4-methyl-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one is sourced from PubChem (CID 102595376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).