[4-[(1R,4S)-4-acetyloxy-1,2,2-trimethylcyclopentyl]-4-oxobutyl] acetate

C16H26O5 — CID 10614027

IUPAC[4-[(1R,4S)-4-acetyloxy-1,2,2-trimethylcyclopentyl]-4-oxobutyl] acetate
SMILESCC(=O)OCCCC(=O)[C@]1(C)C[C@@H](OC(C)=O)CC1(C)C
InChIInChI=1S/C16H26O5/c1-11(17)20-8-6-7-14(19)16(5)10-13(21-12(2)18)9-15(16,3)4/h13H,6-10H2,1-5H3/t13-,16-/m0/s1
InChIKeyIXLAABFLACPCPD-BBRMVZONSA-N
MW298.38 g/mol
LogP2.66
Rot. Bonds6

About [4-[(1R,4S)-4-acetyloxy-1,2,2-trimethylcyclopentyl]-4-oxobutyl] acetate

[4-[(1R,4S)-4-acetyloxy-1,2,2-trimethylcyclopentyl]-4-oxobutyl] acetate (PubChem CID 10614027) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is [4-[(1R,4S)-4-acetyloxy-1,2,2-trimethylcyclopentyl]-4-oxobutyl] acetate.

Molecular Properties

Compound Name[4-[(1R,4S)-4-acetyloxy-1,2,2-trimethylcyclopentyl]-4-oxobutyl] acetate
PubChem CID10614027
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name[4-[(1R,4S)-4-acetyloxy-1,2,2-trimethylcyclopentyl]-4-oxobutyl] acetate
SMILESCC(=O)OCCCC(=O)[C@]1(C)C[C@@H](OC(C)=O)CC1(C)C
InChIInChI=1S/C16H26O5/c1-11(17)20-8-6-7-14(19)16(5)10-13(21-12(2)18)9-15(16,3)4/h13H,6-10H2,1-5H3/t13-,16-/m0/s1
InChIKeyIXLAABFLACPCPD-BBRMVZONSA-N
XLogP2.66
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(1R,4S)-4-acetyloxy-1,2,2-trimethylcyclopentyl]-4-oxobutyl] acetate?
The IUPAC name of [4-[(1R,4S)-4-acetyloxy-1,2,2-trimethylcyclopentyl]-4-oxobutyl] acetate (CID 10614027) is [4-[(1R,4S)-4-acetyloxy-1,2,2-trimethylcyclopentyl]-4-oxobutyl] acetate.
What is the SMILES notation for [4-[(1R,4S)-4-acetyloxy-1,2,2-trimethylcyclopentyl]-4-oxobutyl] acetate?
The canonical SMILES for [4-[(1R,4S)-4-acetyloxy-1,2,2-trimethylcyclopentyl]-4-oxobutyl] acetate is CC(=O)OCCCC(=O)[C@]1(C)C[C@@H](OC(C)=O)CC1(C)C.
What is the InChIKey of [4-[(1R,4S)-4-acetyloxy-1,2,2-trimethylcyclopentyl]-4-oxobutyl] acetate?
The InChIKey is IXLAABFLACPCPD-BBRMVZONSA-N. The full InChI is InChI=1S/C16H26O5/c1-11(17)20-8-6-7-14(19)16(5)10-13(21-12(2)18)9-15(16,3)4/h13H,6-10H2,1-5H3/t13-,16-/m0/s1.
What are the key properties of [4-[(1R,4S)-4-acetyloxy-1,2,2-trimethylcyclopentyl]-4-oxobutyl] acetate?
[4-[(1R,4S)-4-acetyloxy-1,2,2-trimethylcyclopentyl]-4-oxobutyl] acetate has a molecular weight of 298.38 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R,4S)-4-acetyloxy-1,2,2-trimethylcyclopentyl]-4-oxobutyl] acetate is sourced from PubChem (CID 10614027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).