2-methoxy-6,6-bis(3-methylbut-3-enyl)cyclohex-4-ene-1,3-dione

C17H24O3 — CID 172694998

IUPAC2-methoxy-6,6-bis(3-methylbut-3-enyl)cyclohex-4-ene-1,3-dione
SMILESC=C(C)CCC1(CCC(=C)C)C=CC(=O)C(OC)C1=O
InChIInChI=1S/C17H24O3/c1-12(2)6-9-17(10-7-13(3)4)11-8-14(18)15(20-5)16(17)19/h8,11,15H,1,3,6-7,9-10H2,2,4-5H3
InChIKeyCEVWBUYIPOGYFB-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.41
Rot. Bonds7

About 2-methoxy-6,6-bis(3-methylbut-3-enyl)cyclohex-4-ene-1,3-dione

2-methoxy-6,6-bis(3-methylbut-3-enyl)cyclohex-4-ene-1,3-dione (PubChem CID 172694998) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-methoxy-6,6-bis(3-methylbut-3-enyl)cyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name2-methoxy-6,6-bis(3-methylbut-3-enyl)cyclohex-4-ene-1,3-dione
PubChem CID172694998
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name2-methoxy-6,6-bis(3-methylbut-3-enyl)cyclohex-4-ene-1,3-dione
SMILESC=C(C)CCC1(CCC(=C)C)C=CC(=O)C(OC)C1=O
InChIInChI=1S/C17H24O3/c1-12(2)6-9-17(10-7-13(3)4)11-8-14(18)15(20-5)16(17)19/h8,11,15H,1,3,6-7,9-10H2,2,4-5H3
InChIKeyCEVWBUYIPOGYFB-UHFFFAOYSA-N
XLogP3.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-methoxy-6,6-bis(3-methylbut-3-enyl)cyclohex-4-ene-1,3-dione with MolForge

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Related Compounds

2-[(Z)-dodec-5-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 118736753
5-Heptyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
CID 122183878
(3R,4R,4aR)-3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one
CID 10060589
Ethyl (4-ethoxalyl-4-vinyl-1-cyclohexenyl)oxo-acetate
CID 12129274
Methyl (4-vinyl-4-ethoxalyl-1-cyclohexenyl)oxo-acetate
CID 129739907
5-(2,6,6-Trimethylcyclohexenyl)-pentene-4-one-3-al diethylacetal
CID 129878256
4-Tert-butyl-5-propan-2-yloxytricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione
CID 134919371
2-ethoxy-3a-methyl-5,6-dihydro-4H-inden-1-one
CID 134933024
Bbbfciwralhcai-uhfffaoysa-
CID 12129273
1-(4-Methoxy-7,7-dimethyl-3-prop-1-en-2-ylcyclohepten-1-yl)ethanone
CID 21606038
2,6-Dimethyl-1-(oxan-2-yl)undeca-2,6-diene-1,10-dione
CID 57002134
1-Methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)heptan-2-one
CID 67419314

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6,6-bis(3-methylbut-3-enyl)cyclohex-4-ene-1,3-dione?
The IUPAC name of 2-methoxy-6,6-bis(3-methylbut-3-enyl)cyclohex-4-ene-1,3-dione (CID 172694998) is 2-methoxy-6,6-bis(3-methylbut-3-enyl)cyclohex-4-ene-1,3-dione.
What is the SMILES notation for 2-methoxy-6,6-bis(3-methylbut-3-enyl)cyclohex-4-ene-1,3-dione?
The canonical SMILES for 2-methoxy-6,6-bis(3-methylbut-3-enyl)cyclohex-4-ene-1,3-dione is C=C(C)CCC1(CCC(=C)C)C=CC(=O)C(OC)C1=O.
What is the InChIKey of 2-methoxy-6,6-bis(3-methylbut-3-enyl)cyclohex-4-ene-1,3-dione?
The InChIKey is CEVWBUYIPOGYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-12(2)6-9-17(10-7-13(3)4)11-8-14(18)15(20-5)16(17)19/h8,11,15H,1,3,6-7,9-10H2,2,4-5H3.
What are the key properties of 2-methoxy-6,6-bis(3-methylbut-3-enyl)cyclohex-4-ene-1,3-dione?
2-methoxy-6,6-bis(3-methylbut-3-enyl)cyclohex-4-ene-1,3-dione has a molecular weight of 276.38 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6,6-bis(3-methylbut-3-enyl)cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 172694998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).