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

C15H24O4 — CID 10707024

IUPAC2-[(4R)-4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate
SMILESCC(=O)OCCC1=C(C)C[C@@H](OC(C)=O)CC1(C)C
InChIInChI=1S/C15H24O4/c1-10-8-13(19-12(3)17)9-15(4,5)14(10)6-7-18-11(2)16/h13H,6-9H2,1-5H3/t13-/m1/s1
InChIKeyNQRVUNUPDWMEIQ-CYBMUJFWSA-N
MW268.35 g/mol
LogP3.01
Rot. Bonds4

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

2-[(4R)-4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate (PubChem CID 10707024) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 2-[(4R)-4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(4R)-4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate
PubChem CID10707024
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name2-[(4R)-4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate
SMILESCC(=O)OCCC1=C(C)C[C@@H](OC(C)=O)CC1(C)C
InChIInChI=1S/C15H24O4/c1-10-8-13(19-12(3)17)9-15(4,5)14(10)6-7-18-11(2)16/h13H,6-9H2,1-5H3/t13-/m1/s1
InChIKeyNQRVUNUPDWMEIQ-CYBMUJFWSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4R)-4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate?
The IUPAC name of 2-[(4R)-4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate (CID 10707024) is 2-[(4R)-4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate.
What is the SMILES notation for 2-[(4R)-4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate?
The canonical SMILES for 2-[(4R)-4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate is CC(=O)OCCC1=C(C)C[C@@H](OC(C)=O)CC1(C)C.
What is the InChIKey of 2-[(4R)-4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate?
The InChIKey is NQRVUNUPDWMEIQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H24O4/c1-10-8-13(19-12(3)17)9-15(4,5)14(10)6-7-18-11(2)16/h13H,6-9H2,1-5H3/t13-/m1/s1.
What are the key properties of 2-[(4R)-4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate?
2-[(4R)-4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate has a molecular weight of 268.35 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate is sourced from PubChem (CID 10707024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).