(2,2,6,6-tetramethyl-4-propan-2-ylcyclohex-3-en-1-yl) acetate

C15H26O2 — CID 118599438

IUPAC(2,2,6,6-tetramethyl-4-propan-2-ylcyclohex-3-en-1-yl) acetate
SMILESCC(=O)OC1C(C)(C)C=C(C(C)C)CC1(C)C
InChIInChI=1S/C15H26O2/c1-10(2)12-8-14(4,5)13(17-11(3)16)15(6,7)9-12/h8,10,13H,9H2,1-7H3
InChIKeyNCCMSCKJQCDFGT-UHFFFAOYSA-N
MW238.37 g/mol
LogP3.96
Rot. Bonds2

About (2,2,6,6-tetramethyl-4-propan-2-ylcyclohex-3-en-1-yl) acetate

(2,2,6,6-tetramethyl-4-propan-2-ylcyclohex-3-en-1-yl) acetate (PubChem CID 118599438) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (2,2,6,6-tetramethyl-4-propan-2-ylcyclohex-3-en-1-yl) acetate.

Molecular Properties

Compound Name(2,2,6,6-tetramethyl-4-propan-2-ylcyclohex-3-en-1-yl) acetate
PubChem CID118599438
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(2,2,6,6-tetramethyl-4-propan-2-ylcyclohex-3-en-1-yl) acetate
SMILESCC(=O)OC1C(C)(C)C=C(C(C)C)CC1(C)C
InChIInChI=1S/C15H26O2/c1-10(2)12-8-14(4,5)13(17-11(3)16)15(6,7)9-12/h8,10,13H,9H2,1-7H3
InChIKeyNCCMSCKJQCDFGT-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.96
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 (2,2,6,6-tetramethyl-4-propan-2-ylcyclohex-3-en-1-yl) acetate?
The IUPAC name of (2,2,6,6-tetramethyl-4-propan-2-ylcyclohex-3-en-1-yl) acetate (CID 118599438) is (2,2,6,6-tetramethyl-4-propan-2-ylcyclohex-3-en-1-yl) acetate.
What is the SMILES notation for (2,2,6,6-tetramethyl-4-propan-2-ylcyclohex-3-en-1-yl) acetate?
The canonical SMILES for (2,2,6,6-tetramethyl-4-propan-2-ylcyclohex-3-en-1-yl) acetate is CC(=O)OC1C(C)(C)C=C(C(C)C)CC1(C)C.
What is the InChIKey of (2,2,6,6-tetramethyl-4-propan-2-ylcyclohex-3-en-1-yl) acetate?
The InChIKey is NCCMSCKJQCDFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-10(2)12-8-14(4,5)13(17-11(3)16)15(6,7)9-12/h8,10,13H,9H2,1-7H3.
What are the key properties of (2,2,6,6-tetramethyl-4-propan-2-ylcyclohex-3-en-1-yl) acetate?
(2,2,6,6-tetramethyl-4-propan-2-ylcyclohex-3-en-1-yl) acetate has a molecular weight of 238.37 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6,6-tetramethyl-4-propan-2-ylcyclohex-3-en-1-yl) acetate is sourced from PubChem (CID 118599438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).