1,1-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-one

C12H16O3 — CID 11557530

IUPAC1,1-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-one
SMILESCOC1(OC)C(=O)C=CC2=C1CCCC2
InChIInChI=1S/C12H16O3/c1-14-12(15-2)10-6-4-3-5-9(10)7-8-11(12)13/h7-8H,3-6H2,1-2H3
InChIKeyKHYFCMSTSRRMCS-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.99
Rot. Bonds2

About 1,1-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-one

1,1-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-one (PubChem CID 11557530) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1,1-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-one.

Molecular Properties

Compound Name1,1-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-one
PubChem CID11557530
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name1,1-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-one
SMILESCOC1(OC)C(=O)C=CC2=C1CCCC2
InChIInChI=1S/C12H16O3/c1-14-12(15-2)10-6-4-3-5-9(10)7-8-11(12)13/h7-8H,3-6H2,1-2H3
InChIKeyKHYFCMSTSRRMCS-UHFFFAOYSA-N
XLogP1.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,4-Dimethoxy-6-tetralone
CID 70490705
2-(2-Ethenylcyclohexen-1-yl)-3,4,4-trimethoxycyclobut-2-en-1-one
CID 11043645
2-(4-Hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 146166017
2,2,3-Trimethoxy-3,5-dihydronaphthalen-1-one
CID 67858897
1-methoxy-5,6,7,8-tetrahydro-1H-naphthalen-2-one
CID 70459192
2-[(E)-but-2-enoyl]-4,6,8-trimethoxynaphthalene-1,5-dione
CID 71504626
2-But-2-enoyl-4,6,8-trimethoxynaphthalene-1,5-dione
CID 78089985
2,2-Dimethyl-7-pentylchromene-5,8-dione
CID 146657626
5-methoxy-5,6,7,8-tetrahydro-1H-naphthalen-2-one
CID 162063505
2-(4-methylpent-3-enyl)-7-pentyl-2H-chromene-5,8-dione
CID 176639760
3-Butyl-2-ethenyl-4,4-dimethoxycyclobut-2-en-1-one
CID 9990698
3-But-3-enyl-2-ethenyl-4,4-dimethoxycyclobut-2-en-1-one
CID 10081790

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-one?
The IUPAC name of 1,1-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-one (CID 11557530) is 1,1-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-one.
What is the SMILES notation for 1,1-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-one?
The canonical SMILES for 1,1-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-one is COC1(OC)C(=O)C=CC2=C1CCCC2.
What is the InChIKey of 1,1-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-one?
The InChIKey is KHYFCMSTSRRMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-14-12(15-2)10-6-4-3-5-9(10)7-8-11(12)13/h7-8H,3-6H2,1-2H3.
What are the key properties of 1,1-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-one?
1,1-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-one has a molecular weight of 208.26 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-one is sourced from PubChem (CID 11557530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).