ethane;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate

C14H26O2 — CID 145186051

IUPACethane;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate
SMILESCC.CC(=O)OCC[C@@]1(C)C=CCC1(C)C
InChIInChI=1S/C12H20O2.C2H6/c1-10(13)14-9-8-12(4)7-5-6-11(12,2)3;1-2/h5,7H,6,8-9H2,1-4H3;1-2H3/t12-;/m1./s1
InChIKeyRQMXTRZCNDKBQQ-UTONKHPSSA-N
MW226.36 g/mol
LogP3.96
Rot. Bonds3

About ethane;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate

ethane;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate (PubChem CID 145186051) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is ethane;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate.

Molecular Properties

Compound Nameethane;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate
PubChem CID145186051
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Nameethane;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate
SMILESCC.CC(=O)OCC[C@@]1(C)C=CCC1(C)C
InChIInChI=1S/C12H20O2.C2H6/c1-10(13)14-9-8-12(4)7-5-6-11(12,2)3;1-2/h5,7H,6,8-9H2,1-4H3;1-2H3/t12-;/m1./s1
InChIKeyRQMXTRZCNDKBQQ-UTONKHPSSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
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 ethane;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate?
The IUPAC name of ethane;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate (CID 145186051) is ethane;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate.
What is the SMILES notation for ethane;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate?
The canonical SMILES for ethane;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate is CC.CC(=O)OCC[C@@]1(C)C=CCC1(C)C.
What is the InChIKey of ethane;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate?
The InChIKey is RQMXTRZCNDKBQQ-UTONKHPSSA-N. The full InChI is InChI=1S/C12H20O2.C2H6/c1-10(13)14-9-8-12(4)7-5-6-11(12,2)3;1-2/h5,7H,6,8-9H2,1-4H3;1-2H3/t12-;/m1./s1.
What are the key properties of ethane;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate?
ethane;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate has a molecular weight of 226.36 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate is sourced from PubChem (CID 145186051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).