3-[(4R)-4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl]propyl acetate

C16H26O4 — CID 10517029

IUPAC3-[(4R)-4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl]propyl acetate
SMILESCC(=O)OCCCC1=C(C)C[C@@H](OC(C)=O)CC1(C)C
InChIInChI=1S/C16H26O4/c1-11-9-14(20-13(3)18)10-16(4,5)15(11)7-6-8-19-12(2)17/h14H,6-10H2,1-5H3/t14-/m1/s1
InChIKeyGKHNQUAJIVNCIO-CQSZACIVSA-N
MW282.38 g/mol
LogP3.40
Rot. Bonds5

About 3-[(4R)-4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl]propyl acetate

3-[(4R)-4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl]propyl acetate (PubChem CID 10517029) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-[(4R)-4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl]propyl acetate.

Molecular Properties

Compound Name3-[(4R)-4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl]propyl acetate
PubChem CID10517029
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name3-[(4R)-4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl]propyl acetate
SMILESCC(=O)OCCCC1=C(C)C[C@@H](OC(C)=O)CC1(C)C
InChIInChI=1S/C16H26O4/c1-11-9-14(20-13(3)18)10-16(4,5)15(11)7-6-8-19-12(2)17/h14H,6-10H2,1-5H3/t14-/m1/s1
InChIKeyGKHNQUAJIVNCIO-CQSZACIVSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl]propyl acetate?
The IUPAC name of 3-[(4R)-4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl]propyl acetate (CID 10517029) is 3-[(4R)-4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl]propyl acetate.
What is the SMILES notation for 3-[(4R)-4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl]propyl acetate?
The canonical SMILES for 3-[(4R)-4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl]propyl acetate is CC(=O)OCCCC1=C(C)C[C@@H](OC(C)=O)CC1(C)C.
What is the InChIKey of 3-[(4R)-4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl]propyl acetate?
The InChIKey is GKHNQUAJIVNCIO-CQSZACIVSA-N. The full InChI is InChI=1S/C16H26O4/c1-11-9-14(20-13(3)18)10-16(4,5)15(11)7-6-8-19-12(2)17/h14H,6-10H2,1-5H3/t14-/m1/s1.
What are the key properties of 3-[(4R)-4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl]propyl acetate?
3-[(4R)-4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl]propyl acetate has a molecular weight of 282.38 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl]propyl acetate is sourced from PubChem (CID 10517029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).