[(2R)-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] acetate

C15H26O2 — CID 71553169

IUPAC[(2R)-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] acetate
SMILESCC(=O)O[C@H](C)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C15H26O2/c1-11-7-6-10-15(4,5)14(11)9-8-12(2)17-13(3)16/h12H,6-10H2,1-5H3/t12-/m1/s1
InChIKeyPSEPWYXAIAKJJV-GFCCVEGCSA-N
MW238.37 g/mol
LogP4.24
Rot. Bonds4

About [(2R)-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] acetate

[(2R)-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] acetate (PubChem CID 71553169) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is [(2R)-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] acetate
PubChem CID71553169
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name[(2R)-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] acetate
SMILESCC(=O)O[C@H](C)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C15H26O2/c1-11-7-6-10-15(4,5)14(11)9-8-12(2)17-13(3)16/h12H,6-10H2,1-5H3/t12-/m1/s1
InChIKeyPSEPWYXAIAKJJV-GFCCVEGCSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

15-(2,6,6-trimethylcyclohexen-1-yl)pentadecyl acetate
CID 102509392
[(Z)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] acetate
CID 15895494
(3R,4S)-4-hydroxy-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-one
CID 14809640
(E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-en-1-amine
CID 53361964
[(E)-3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] acetate
CID 6441874
[3-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl] acetate;molecular iodine
CID 91120791
fluoro (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate
CID 145154298
4-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl pentanoate
CID 22161037
N-methyl-2-(2,6,6-trimethylcyclohexen-1-yl)ethanamine
CID 168884259
6-[diethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azaniumyl]hexyl-diethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azanium dibromide
CID 24833325
(4S)-4-amino-5-oxo-5-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]pentanoic acid
CID 101238631
ethane;methane;(Z)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid;(E)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid
CID 158859866

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] acetate?
The IUPAC name of [(2R)-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] acetate (CID 71553169) is [(2R)-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] acetate.
What is the SMILES notation for [(2R)-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] acetate?
The canonical SMILES for [(2R)-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] acetate is CC(=O)O[C@H](C)CCC1=C(C)CCCC1(C)C.
What is the InChIKey of [(2R)-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] acetate?
The InChIKey is PSEPWYXAIAKJJV-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H26O2/c1-11-7-6-10-15(4,5)14(11)9-8-12(2)17-13(3)16/h12H,6-10H2,1-5H3/t12-/m1/s1.
What are the key properties of [(2R)-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] acetate?
[(2R)-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] acetate has a molecular weight of 238.37 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] acetate is sourced from PubChem (CID 71553169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).