(3,7-dimethoxy-4-methylcyclohepta-1,3,5-trien-1-yl) acetate

C12H16O4 — CID 142859283

IUPAC(3,7-dimethoxy-4-methylcyclohepta-1,3,5-trien-1-yl) acetate
SMILESCOC1=C(C)C=CC(OC)C(OC(C)=O)=C1
InChIInChI=1S/C12H16O4/c1-8-5-6-10(14-3)12(16-9(2)13)7-11(8)15-4/h5-7,10H,1-4H3
InChIKeyINEANCKWKFEJOP-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.94
Rot. Bonds3

About (3,7-dimethoxy-4-methylcyclohepta-1,3,5-trien-1-yl) acetate

(3,7-dimethoxy-4-methylcyclohepta-1,3,5-trien-1-yl) acetate (PubChem CID 142859283) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (3,7-dimethoxy-4-methylcyclohepta-1,3,5-trien-1-yl) acetate.

Molecular Properties

Compound Name(3,7-dimethoxy-4-methylcyclohepta-1,3,5-trien-1-yl) acetate
PubChem CID142859283
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(3,7-dimethoxy-4-methylcyclohepta-1,3,5-trien-1-yl) acetate
SMILESCOC1=C(C)C=CC(OC)C(OC(C)=O)=C1
InChIInChI=1S/C12H16O4/c1-8-5-6-10(14-3)12(16-9(2)13)7-11(8)15-4/h5-7,10H,1-4H3
InChIKeyINEANCKWKFEJOP-UHFFFAOYSA-N
XLogP1.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4,5-trimethylcyclopenta-1,3-dien-1-yl) acetate
CID 138976903
methoxymethane;[2-[(6-methoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamoyl]phenyl] acetate
CID 56924401
dimethyl 3,6-dimethoxycyclohexa-1,4-diene-1,2-dicarboxylate
CID 15577366
(4-methoxy-2,6-dimethylphenyl) acetate
CID 11816390
(2-bromo-5-oxo-2H-furan-3-yl) acetate
CID 14526742
(2-acetyloxy-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate
CID 139619204
(3-oxo-2-azabicyclo[2.2.0]hex-5-en-5-yl) acetate
CID 13163113
[2,6-dibromo-4-(3,5-dibromo-4-methoxyphenyl)sulfonylphenyl] acetate
CID 59745424
(4-acetyloxy-6-bromo-7-methyl-5,8-dioxo-1,8a-dihydronaphthalen-1-yl) acetate
CID 132765427
[4-(4-methoxy-2-methylphenyl)sulfonyl-3-methylphenyl] acetate
CID 89408239
(1-methoxy-3-methyl-7,8-dioxoanthracen-2-yl) acetate
CID 617663
(2,4-dimethoxy-3-methylphenyl) acetate
CID 10899866

Frequently Asked Questions

What is the IUPAC name of (3,7-dimethoxy-4-methylcyclohepta-1,3,5-trien-1-yl) acetate?
The IUPAC name of (3,7-dimethoxy-4-methylcyclohepta-1,3,5-trien-1-yl) acetate (CID 142859283) is (3,7-dimethoxy-4-methylcyclohepta-1,3,5-trien-1-yl) acetate.
What is the SMILES notation for (3,7-dimethoxy-4-methylcyclohepta-1,3,5-trien-1-yl) acetate?
The canonical SMILES for (3,7-dimethoxy-4-methylcyclohepta-1,3,5-trien-1-yl) acetate is COC1=C(C)C=CC(OC)C(OC(C)=O)=C1.
What is the InChIKey of (3,7-dimethoxy-4-methylcyclohepta-1,3,5-trien-1-yl) acetate?
The InChIKey is INEANCKWKFEJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-8-5-6-10(14-3)12(16-9(2)13)7-11(8)15-4/h5-7,10H,1-4H3.
What are the key properties of (3,7-dimethoxy-4-methylcyclohepta-1,3,5-trien-1-yl) acetate?
(3,7-dimethoxy-4-methylcyclohepta-1,3,5-trien-1-yl) acetate has a molecular weight of 224.26 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7-dimethoxy-4-methylcyclohepta-1,3,5-trien-1-yl) acetate is sourced from PubChem (CID 142859283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).