5-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypentan-2-one

C13H20O2 — CID 164995092

IUPAC5-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypentan-2-one
SMILESCC(=O)CCCOC1=C[C@@H](C)[C@@H](C)C=C1
InChIInChI=1S/C13H20O2/c1-10-6-7-13(9-11(10)2)15-8-4-5-12(3)14/h6-7,9-11H,4-5,8H2,1-3H3/t10-,11+/m0/s1
InChIKeySLUBUKZCFBUBKF-WDEREUQCSA-N
MW208.30 g/mol
LogP3.10
Rot. Bonds5

About 5-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypentan-2-one

5-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypentan-2-one (PubChem CID 164995092) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 5-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypentan-2-one.

Molecular Properties

Compound Name5-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypentan-2-one
PubChem CID164995092
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name5-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypentan-2-one
SMILESCC(=O)CCCOC1=C[C@@H](C)[C@@H](C)C=C1
InChIInChI=1S/C13H20O2/c1-10-6-7-13(9-11(10)2)15-8-4-5-12(3)14/h6-7,9-11H,4-5,8H2,1-3H3/t10-,11+/m0/s1
InChIKeySLUBUKZCFBUBKF-WDEREUQCSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypentan-2-one?
The IUPAC name of 5-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypentan-2-one (CID 164995092) is 5-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypentan-2-one.
What is the SMILES notation for 5-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypentan-2-one?
The canonical SMILES for 5-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypentan-2-one is CC(=O)CCCOC1=C[C@@H](C)[C@@H](C)C=C1.
What is the InChIKey of 5-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypentan-2-one?
The InChIKey is SLUBUKZCFBUBKF-WDEREUQCSA-N. The full InChI is InChI=1S/C13H20O2/c1-10-6-7-13(9-11(10)2)15-8-4-5-12(3)14/h6-7,9-11H,4-5,8H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of 5-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypentan-2-one?
5-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypentan-2-one has a molecular weight of 208.30 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypentan-2-one is sourced from PubChem (CID 164995092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).