[(2R)-2-[(1S,2S,5S)-2-acetyloxy-5-methylcyclohept-3-en-1-yl]propyl] acetate

C15H24O4 — CID 10563839

IUPAC[(2R)-2-[(1S,2S,5S)-2-acetyloxy-5-methylcyclohept-3-en-1-yl]propyl] acetate
SMILESCC(=O)OC[C@H](C)[C@@H]1CC[C@H](C)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C15H24O4/c1-10-5-7-14(11(2)9-18-12(3)16)15(8-6-10)19-13(4)17/h6,8,10-11,14-15H,5,7,9H2,1-4H3/t10-,11-,14-,15-/m0/s1
InChIKeyHKJGELFYMUNVFY-GVARAGBVSA-N
MW268.35 g/mol
LogP2.72
Rot. Bonds4

About [(2R)-2-[(1S,2S,5S)-2-acetyloxy-5-methylcyclohept-3-en-1-yl]propyl] acetate

[(2R)-2-[(1S,2S,5S)-2-acetyloxy-5-methylcyclohept-3-en-1-yl]propyl] acetate (PubChem CID 10563839) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is [(2R)-2-[(1S,2S,5S)-2-acetyloxy-5-methylcyclohept-3-en-1-yl]propyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[(1S,2S,5S)-2-acetyloxy-5-methylcyclohept-3-en-1-yl]propyl] acetate
PubChem CID10563839
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name[(2R)-2-[(1S,2S,5S)-2-acetyloxy-5-methylcyclohept-3-en-1-yl]propyl] acetate
SMILESCC(=O)OC[C@H](C)[C@@H]1CC[C@H](C)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C15H24O4/c1-10-5-7-14(11(2)9-18-12(3)16)15(8-6-10)19-13(4)17/h6,8,10-11,14-15H,5,7,9H2,1-4H3/t10-,11-,14-,15-/m0/s1
InChIKeyHKJGELFYMUNVFY-GVARAGBVSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;(4-methylcyclohex-2-en-1-yl) acetate
CID 142062664
[(2S)-2-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]propyl] acetate
CID 56600227
[(2S)-2-[(1R,3R)-2,3-dihydroxycyclopentyl]-2-hydroxyethyl] acetate
CID 130243888
[(2S)-2-[(1S,2S,4aR,8R)-1-acetyloxy-8-hydroxy-4a,8-dimethyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]propyl] acetate
CID 101063936
2-(2,2,4-trimethylcyclopent-3-en-1-yl)propyl acetate
CID 10353075
[(2R,3S,6S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11264656
[(2S)-3-amino-2-methyl-3-oxopropyl] acetate
CID 11205829
[(1R,4S)-4-methylcyclopent-2-en-1-yl] acetate
CID 1277673
[(3aS,4R,7S,7aR)-7-acetyloxy-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4-yl] acetate
CID 25186038
[(1R,2S,5S)-2-bicyclo[3.2.1]oct-3-enyl] acetate
CID 12740347
[(1R,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate
CID 13377895
2-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propyl acetate
CID 21218598

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1S,2S,5S)-2-acetyloxy-5-methylcyclohept-3-en-1-yl]propyl] acetate?
The IUPAC name of [(2R)-2-[(1S,2S,5S)-2-acetyloxy-5-methylcyclohept-3-en-1-yl]propyl] acetate (CID 10563839) is [(2R)-2-[(1S,2S,5S)-2-acetyloxy-5-methylcyclohept-3-en-1-yl]propyl] acetate.
What is the SMILES notation for [(2R)-2-[(1S,2S,5S)-2-acetyloxy-5-methylcyclohept-3-en-1-yl]propyl] acetate?
The canonical SMILES for [(2R)-2-[(1S,2S,5S)-2-acetyloxy-5-methylcyclohept-3-en-1-yl]propyl] acetate is CC(=O)OC[C@H](C)[C@@H]1CC[C@H](C)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R)-2-[(1S,2S,5S)-2-acetyloxy-5-methylcyclohept-3-en-1-yl]propyl] acetate?
The InChIKey is HKJGELFYMUNVFY-GVARAGBVSA-N. The full InChI is InChI=1S/C15H24O4/c1-10-5-7-14(11(2)9-18-12(3)16)15(8-6-10)19-13(4)17/h6,8,10-11,14-15H,5,7,9H2,1-4H3/t10-,11-,14-,15-/m0/s1.
What are the key properties of [(2R)-2-[(1S,2S,5S)-2-acetyloxy-5-methylcyclohept-3-en-1-yl]propyl] acetate?
[(2R)-2-[(1S,2S,5S)-2-acetyloxy-5-methylcyclohept-3-en-1-yl]propyl] acetate has a molecular weight of 268.35 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1S,2S,5S)-2-acetyloxy-5-methylcyclohept-3-en-1-yl]propyl] acetate is sourced from PubChem (CID 10563839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).