(4,5,5-trimethyl-3-methylidenecyclopenten-1-yl)methyl acetate

C12H18O2 — CID 146571915

IUPAC(4,5,5-trimethyl-3-methylidenecyclopenten-1-yl)methyl acetate
SMILESC=C1C=C(COC(C)=O)C(C)(C)C1C
InChIInChI=1S/C12H18O2/c1-8-6-11(7-14-10(3)13)12(4,5)9(8)2/h6,9H,1,7H2,2-5H3
InChIKeyFISUKOMOINQCSR-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.71
Rot. Bonds2

About (4,5,5-trimethyl-3-methylidenecyclopenten-1-yl)methyl acetate

(4,5,5-trimethyl-3-methylidenecyclopenten-1-yl)methyl acetate (PubChem CID 146571915) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (4,5,5-trimethyl-3-methylidenecyclopenten-1-yl)methyl acetate.

Molecular Properties

Compound Name(4,5,5-trimethyl-3-methylidenecyclopenten-1-yl)methyl acetate
PubChem CID146571915
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(4,5,5-trimethyl-3-methylidenecyclopenten-1-yl)methyl acetate
SMILESC=C1C=C(COC(C)=O)C(C)(C)C1C
InChIInChI=1S/C12H18O2/c1-8-6-11(7-14-10(3)13)12(4,5)9(8)2/h6,9H,1,7H2,2-5H3
InChIKeyFISUKOMOINQCSR-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4,5,5-trimethyl-3-methylidenecyclopenten-1-yl)methyl acetate?
The IUPAC name of (4,5,5-trimethyl-3-methylidenecyclopenten-1-yl)methyl acetate (CID 146571915) is (4,5,5-trimethyl-3-methylidenecyclopenten-1-yl)methyl acetate.
What is the SMILES notation for (4,5,5-trimethyl-3-methylidenecyclopenten-1-yl)methyl acetate?
The canonical SMILES for (4,5,5-trimethyl-3-methylidenecyclopenten-1-yl)methyl acetate is C=C1C=C(COC(C)=O)C(C)(C)C1C.
What is the InChIKey of (4,5,5-trimethyl-3-methylidenecyclopenten-1-yl)methyl acetate?
The InChIKey is FISUKOMOINQCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-8-6-11(7-14-10(3)13)12(4,5)9(8)2/h6,9H,1,7H2,2-5H3.
What are the key properties of (4,5,5-trimethyl-3-methylidenecyclopenten-1-yl)methyl acetate?
(4,5,5-trimethyl-3-methylidenecyclopenten-1-yl)methyl acetate has a molecular weight of 194.27 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5,5-trimethyl-3-methylidenecyclopenten-1-yl)methyl acetate is sourced from PubChem (CID 146571915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).