(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) acetate

C12H20O2 — CID 20960

IUPAC(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) acetate
SMILESCC(=O)OC1(C(C)C)CC=C(C)CC1
InChIInChI=1S/C12H20O2/c1-9(2)12(14-11(4)13)7-5-10(3)6-8-12/h5,9H,6-8H2,1-4H3
InChIKeyBFCBRSFYYLSTAA-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.07
Rot. Bonds2

About (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) acetate

(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) acetate (PubChem CID 20960) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) acetate.

Molecular Properties

Compound Name(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) acetate
PubChem CID20960
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) acetate
SMILESCC(=O)OC1(C(C)C)CC=C(C)CC1
InChIInChI=1S/C12H20O2/c1-9(2)12(14-11(4)13)7-5-10(3)6-8-12/h5,9H,6-8H2,1-4H3
InChIKeyBFCBRSFYYLSTAA-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) acetate?
The IUPAC name of (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) acetate (CID 20960) is (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) acetate.
What is the SMILES notation for (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) acetate?
The canonical SMILES for (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) acetate is CC(=O)OC1(C(C)C)CC=C(C)CC1.
What is the InChIKey of (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) acetate?
The InChIKey is BFCBRSFYYLSTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-9(2)12(14-11(4)13)7-5-10(3)6-8-12/h5,9H,6-8H2,1-4H3.
What are the key properties of (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) acetate?
(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) acetate has a molecular weight of 196.29 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) acetate is sourced from PubChem (CID 20960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).