2,3-bis(methoxymethyl)-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one

C15H22O3 — CID 73330297

IUPAC2,3-bis(methoxymethyl)-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one
SMILESCOCC1=C(COC)CC2=C(CCC(=O)CC2)C1
InChIInChI=1S/C15H22O3/c1-17-9-13-7-11-3-5-15(16)6-4-12(11)8-14(13)10-18-2/h3-10H2,1-2H3
InChIKeyIDTRYWVOLOYBLP-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.81
Rot. Bonds4

About 2,3-bis(methoxymethyl)-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one

2,3-bis(methoxymethyl)-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one (PubChem CID 73330297) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2,3-bis(methoxymethyl)-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one.

Molecular Properties

Compound Name2,3-bis(methoxymethyl)-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one
PubChem CID73330297
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2,3-bis(methoxymethyl)-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one
SMILESCOCC1=C(COC)CC2=C(CCC(=O)CC2)C1
InChIInChI=1S/C15H22O3/c1-17-9-13-7-11-3-5-15(16)6-4-12(11)8-14(13)10-18-2/h3-10H2,1-2H3
InChIKeyIDTRYWVOLOYBLP-UHFFFAOYSA-N
XLogP2.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-methyl-3-oxocyclohex-1-ene-1-carboxylate
CID 11041105
1-(Methoxymethoxy)-1,2,3,5,6,7,8,9-octahydrobenzo[7]annulen-4-one
CID 101599445
Methyl 3-methyl-7-oxo-4,5,6,7,8,9-hexahydro-1H-benzo[7]annulene-2-carboxylate
CID 73330307
Dimethyl 7-oxo-4,5,6,7,8,9-hexahydro-1H-benzo[7]annulene-2,3-dicarboxylate
CID 73330319
4-(Methoxymethyl)cyclohept-4-en-1-one
CID 86205728
3,4-Bis(methoxymethyl)cyclohex-3-en-1-one
CID 101584356
4-Methoxy-2,3-dipropylcyclopent-2-en-1-one
CID 21676999
2-Methoxy-1,2,5,7,8,9-hexahydrobenzo[7]annulen-6-one
CID 20450151
3-(Methoxymethyl)-2-pentylcyclopent-2-en-1-one
CID 22184374
(4E)-4-(oxan-3-ylidene)heptan-2-one
CID 57020385
(4Z)-4-(2,6-dimethyloxan-3-ylidene)heptan-2-one
CID 57024963
2-(8-Methoxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 129252045

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(methoxymethyl)-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one?
The IUPAC name of 2,3-bis(methoxymethyl)-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one (CID 73330297) is 2,3-bis(methoxymethyl)-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one.
What is the SMILES notation for 2,3-bis(methoxymethyl)-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one?
The canonical SMILES for 2,3-bis(methoxymethyl)-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one is COCC1=C(COC)CC2=C(CCC(=O)CC2)C1.
What is the InChIKey of 2,3-bis(methoxymethyl)-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one?
The InChIKey is IDTRYWVOLOYBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-17-9-13-7-11-3-5-15(16)6-4-12(11)8-14(13)10-18-2/h3-10H2,1-2H3.
What are the key properties of 2,3-bis(methoxymethyl)-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one?
2,3-bis(methoxymethyl)-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one has a molecular weight of 250.34 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(methoxymethyl)-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one is sourced from PubChem (CID 73330297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).