6-methyl-9-prop-1-en-2-yl-3-oxatricyclo[5.4.1.04,12]dodecan-2-one

C15H22O2 — CID 5317842

IUPAC6-methyl-9-prop-1-en-2-yl-3-oxatricyclo[5.4.1.04,12]dodecan-2-one
SMILESC=C(C)C1CCC2C(=O)OC3CC(C)C(C1)C32
InChIInChI=1S/C15H22O2/c1-8(2)10-4-5-11-14-12(7-10)9(3)6-13(14)17-15(11)16/h9-14H,1,4-7H2,2-3H3
InChIKeyRDYUBCVSUYWYDA-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.18
Rot. Bonds1

About 6-methyl-9-prop-1-en-2-yl-3-oxatricyclo[5.4.1.04,12]dodecan-2-one

6-methyl-9-prop-1-en-2-yl-3-oxatricyclo[5.4.1.04,12]dodecan-2-one (PubChem CID 5317842) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 6-methyl-9-prop-1-en-2-yl-3-oxatricyclo[5.4.1.04,12]dodecan-2-one.

Molecular Properties

Compound Name6-methyl-9-prop-1-en-2-yl-3-oxatricyclo[5.4.1.04,12]dodecan-2-one
PubChem CID5317842
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name6-methyl-9-prop-1-en-2-yl-3-oxatricyclo[5.4.1.04,12]dodecan-2-one
SMILESC=C(C)C1CCC2C(=O)OC3CC(C)C(C1)C32
InChIInChI=1S/C15H22O2/c1-8(2)10-4-5-11-14-12(7-10)9(3)6-13(14)17-15(11)16/h9-14H,1,4-7H2,2-3H3
InChIKeyRDYUBCVSUYWYDA-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.18
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

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(3R,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 10704750
(1R,3S,6S,7S,10S,11R)-3,7-dimethyl-12-methylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one
CID 10682013
(1S,3R,6S,7S,10S,11R)-3,7-dimethyl-12-methylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one
CID 10848168
(1R,3aS,5aS,8R,8aR,9aR)-8-hydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
CID 14109629
(1S,3aS,5aS,8R,8aR,9aR)-8-hydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
CID 14109630
75956-97-7
CID 637454
(1S,2S,5R,6S,10R,12R,14S)-5,14-dimethyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one
CID 15690505
(3S,3aS,6aR,9aR,9bS)-3-(methoxymethyl)-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 15894247
5,14-Dimethyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one
CID 71405084
(3S,3aS,6aR,9S,9aR,9bS)-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 101306793

Frequently Asked Questions

What is the IUPAC name of 6-methyl-9-prop-1-en-2-yl-3-oxatricyclo[5.4.1.04,12]dodecan-2-one?
The IUPAC name of 6-methyl-9-prop-1-en-2-yl-3-oxatricyclo[5.4.1.04,12]dodecan-2-one (CID 5317842) is 6-methyl-9-prop-1-en-2-yl-3-oxatricyclo[5.4.1.04,12]dodecan-2-one.
What is the SMILES notation for 6-methyl-9-prop-1-en-2-yl-3-oxatricyclo[5.4.1.04,12]dodecan-2-one?
The canonical SMILES for 6-methyl-9-prop-1-en-2-yl-3-oxatricyclo[5.4.1.04,12]dodecan-2-one is C=C(C)C1CCC2C(=O)OC3CC(C)C(C1)C32.
What is the InChIKey of 6-methyl-9-prop-1-en-2-yl-3-oxatricyclo[5.4.1.04,12]dodecan-2-one?
The InChIKey is RDYUBCVSUYWYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-8(2)10-4-5-11-14-12(7-10)9(3)6-13(14)17-15(11)16/h9-14H,1,4-7H2,2-3H3.
What are the key properties of 6-methyl-9-prop-1-en-2-yl-3-oxatricyclo[5.4.1.04,12]dodecan-2-one?
6-methyl-9-prop-1-en-2-yl-3-oxatricyclo[5.4.1.04,12]dodecan-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-9-prop-1-en-2-yl-3-oxatricyclo[5.4.1.04,12]dodecan-2-one is sourced from PubChem (CID 5317842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).