9,12-dimethoxybicyclo[7.3.1]trideca-1(13),11-dien-10-one

C15H22O3 — CID 15031561

IUPAC9,12-dimethoxybicyclo[7.3.1]trideca-1(13),11-dien-10-one
SMILESCOC1=CC(=O)C2(OC)C=C1CCCCCCC2
InChIInChI=1S/C15H22O3/c1-17-13-10-14(16)15(18-2)9-7-5-3-4-6-8-12(13)11-15/h10-11H,3-9H2,1-2H3
InChIKeyJIMRXFAZFYMTAJ-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.16
Rot. Bonds2

About 9,12-dimethoxybicyclo[7.3.1]trideca-1(13),11-dien-10-one

9,12-dimethoxybicyclo[7.3.1]trideca-1(13),11-dien-10-one (PubChem CID 15031561) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 9,12-dimethoxybicyclo[7.3.1]trideca-1(13),11-dien-10-one.

Molecular Properties

Compound Name9,12-dimethoxybicyclo[7.3.1]trideca-1(13),11-dien-10-one
PubChem CID15031561
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name9,12-dimethoxybicyclo[7.3.1]trideca-1(13),11-dien-10-one
SMILESCOC1=CC(=O)C2(OC)C=C1CCCCCCC2
InChIInChI=1S/C15H22O3/c1-17-13-10-14(16)15(18-2)9-7-5-3-4-6-8-12(13)11-15/h10-11H,3-9H2,1-2H3
InChIKeyJIMRXFAZFYMTAJ-UHFFFAOYSA-N
XLogP3.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(9S)-9-methyl-2-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-1-benzoxepin-5-one
CID 101324804
(inverted exclamation markA)-CBCQ
CID 146657629
(9S)-9-methyl-1-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-2-benzoxepin-5-one
CID 90475018
Scopranone Beta
CID 139591105
(9R)-9-methyl-2-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-1-benzoxepin-5-one
CID 163007671
2-Butyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593193
(5R,8S)-2-methoxy-3,8-dimethyl-5-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-5,6,7,8-tetrahydronaphthalene-1,4-dione
CID 11336418
3-Butyl-4-methoxy-2-propan-2-yl-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 10082847
(1-Hexyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 134994779
2-Ethyl-4-(2-ethylbutyl)-5-pent-2-en-3-yluran-3-one
CID 169491943
9-Methyl-2-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-1-benzoxepin-5-one
CID 163007670
(5R,8S)-4-methoxy-3,8-dimethyl-5-[(2S)-pent-4-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione
CID 11989825

Frequently Asked Questions

What is the IUPAC name of 9,12-dimethoxybicyclo[7.3.1]trideca-1(13),11-dien-10-one?
The IUPAC name of 9,12-dimethoxybicyclo[7.3.1]trideca-1(13),11-dien-10-one (CID 15031561) is 9,12-dimethoxybicyclo[7.3.1]trideca-1(13),11-dien-10-one.
What is the SMILES notation for 9,12-dimethoxybicyclo[7.3.1]trideca-1(13),11-dien-10-one?
The canonical SMILES for 9,12-dimethoxybicyclo[7.3.1]trideca-1(13),11-dien-10-one is COC1=CC(=O)C2(OC)C=C1CCCCCCC2.
What is the InChIKey of 9,12-dimethoxybicyclo[7.3.1]trideca-1(13),11-dien-10-one?
The InChIKey is JIMRXFAZFYMTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-17-13-10-14(16)15(18-2)9-7-5-3-4-6-8-12(13)11-15/h10-11H,3-9H2,1-2H3.
What are the key properties of 9,12-dimethoxybicyclo[7.3.1]trideca-1(13),11-dien-10-one?
9,12-dimethoxybicyclo[7.3.1]trideca-1(13),11-dien-10-one has a molecular weight of 250.34 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,12-dimethoxybicyclo[7.3.1]trideca-1(13),11-dien-10-one is sourced from PubChem (CID 15031561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).