(5-methyl-2-prop-1-en-2-ylcyclohexen-1-yl) acetate

C12H18O2 — CID 12729460

IUPAC(5-methyl-2-prop-1-en-2-ylcyclohexen-1-yl) acetate
SMILESC=C(C)C1=C(OC(C)=O)CC(C)CC1
InChIInChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h9H,1,5-7H2,2-4H3
InChIKeyZOHRSHIWJGROES-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.20
Rot. Bonds2

About (5-methyl-2-prop-1-en-2-ylcyclohexen-1-yl) acetate

(5-methyl-2-prop-1-en-2-ylcyclohexen-1-yl) acetate (PubChem CID 12729460) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (5-methyl-2-prop-1-en-2-ylcyclohexen-1-yl) acetate.

Molecular Properties

Compound Name(5-methyl-2-prop-1-en-2-ylcyclohexen-1-yl) acetate
PubChem CID12729460
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(5-methyl-2-prop-1-en-2-ylcyclohexen-1-yl) acetate
SMILESC=C(C)C1=C(OC(C)=O)CC(C)CC1
InChIInChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h9H,1,5-7H2,2-4H3
InChIKeyZOHRSHIWJGROES-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-prop-1-en-2-ylcyclohexen-1-yl) acetate?
The IUPAC name of (5-methyl-2-prop-1-en-2-ylcyclohexen-1-yl) acetate (CID 12729460) is (5-methyl-2-prop-1-en-2-ylcyclohexen-1-yl) acetate.
What is the SMILES notation for (5-methyl-2-prop-1-en-2-ylcyclohexen-1-yl) acetate?
The canonical SMILES for (5-methyl-2-prop-1-en-2-ylcyclohexen-1-yl) acetate is C=C(C)C1=C(OC(C)=O)CC(C)CC1.
What is the InChIKey of (5-methyl-2-prop-1-en-2-ylcyclohexen-1-yl) acetate?
The InChIKey is ZOHRSHIWJGROES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h9H,1,5-7H2,2-4H3.
What are the key properties of (5-methyl-2-prop-1-en-2-ylcyclohexen-1-yl) acetate?
(5-methyl-2-prop-1-en-2-ylcyclohexen-1-yl) acetate has a molecular weight of 194.27 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-prop-1-en-2-ylcyclohexen-1-yl) acetate is sourced from PubChem (CID 12729460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).