2-acetyloxyethyl 2-[(1S,6S)-3-methyl-7-bicyclo[4.1.0]heptanyl]propanoate

C15H24O4 — CID 155238078

IUPAC2-acetyloxyethyl 2-[(1S,6S)-3-methyl-7-bicyclo[4.1.0]heptanyl]propanoate
SMILESCC(=O)OCCOC(=O)C(C)C1[C@H]2CCC(C)C[C@H]12
InChIInChI=1S/C15H24O4/c1-9-4-5-12-13(8-9)14(12)10(2)15(17)19-7-6-18-11(3)16/h9-10,12-14H,4-8H2,1-3H3/t9?,10?,12-,13-,14?/m0/s1
InChIKeyLJOSIJZIACKUQB-TZXJTUAFSA-N
MW268.35 g/mol
LogP2.41
Rot. Bonds5

About 2-acetyloxyethyl 2-[(1S,6S)-3-methyl-7-bicyclo[4.1.0]heptanyl]propanoate

2-acetyloxyethyl 2-[(1S,6S)-3-methyl-7-bicyclo[4.1.0]heptanyl]propanoate (PubChem CID 155238078) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 2-acetyloxyethyl 2-[(1S,6S)-3-methyl-7-bicyclo[4.1.0]heptanyl]propanoate.

Molecular Properties

Compound Name2-acetyloxyethyl 2-[(1S,6S)-3-methyl-7-bicyclo[4.1.0]heptanyl]propanoate
PubChem CID155238078
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name2-acetyloxyethyl 2-[(1S,6S)-3-methyl-7-bicyclo[4.1.0]heptanyl]propanoate
SMILESCC(=O)OCCOC(=O)C(C)C1[C@H]2CCC(C)C[C@H]12
InChIInChI=1S/C15H24O4/c1-9-4-5-12-13(8-9)14(12)10(2)15(17)19-7-6-18-11(3)16/h9-10,12-14H,4-8H2,1-3H3/t9?,10?,12-,13-,14?/m0/s1
InChIKeyLJOSIJZIACKUQB-TZXJTUAFSA-N
XLogP2.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-propanoyloxyethyl 2-(3-methylcyclohexyl)propanoate
CID 142609759
methyl 2-[(1S,5R)-3-amino-6-bicyclo[3.1.0]hexanyl]propanoate
CID 156541904
ethane;(4-methylcyclohexyl)methyl acetate
CID 144507702
[(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl acetate
CID 7367089
2-[1-(1-tricyclo[3.3.1.03,7]nonanyl)ethoxy]ethyl acetate
CID 163518228
2-acetyloxyethyl acetate;hexane
CID 137406148
bicyclo[2.2.1]hept-2-ene;2-methoxyethyl acetate
CID 66605117
2-acetyloxyethanesulfonate;adamantane
CID 90789573
acetic acid;2-acetyloxyethyl acetate;azane
CID 18969564
bis(2-acetyloxyethyl acetate);amino acetate
CID 87902922
ethyl 2-[(1S,2S)-2-methylcyclopentyl]propanoate
CID 10797593
cyclopropane;2-methoxyethyl acetate
CID 69413766

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl 2-[(1S,6S)-3-methyl-7-bicyclo[4.1.0]heptanyl]propanoate?
The IUPAC name of 2-acetyloxyethyl 2-[(1S,6S)-3-methyl-7-bicyclo[4.1.0]heptanyl]propanoate (CID 155238078) is 2-acetyloxyethyl 2-[(1S,6S)-3-methyl-7-bicyclo[4.1.0]heptanyl]propanoate.
What is the SMILES notation for 2-acetyloxyethyl 2-[(1S,6S)-3-methyl-7-bicyclo[4.1.0]heptanyl]propanoate?
The canonical SMILES for 2-acetyloxyethyl 2-[(1S,6S)-3-methyl-7-bicyclo[4.1.0]heptanyl]propanoate is CC(=O)OCCOC(=O)C(C)C1[C@H]2CCC(C)C[C@H]12.
What is the InChIKey of 2-acetyloxyethyl 2-[(1S,6S)-3-methyl-7-bicyclo[4.1.0]heptanyl]propanoate?
The InChIKey is LJOSIJZIACKUQB-TZXJTUAFSA-N. The full InChI is InChI=1S/C15H24O4/c1-9-4-5-12-13(8-9)14(12)10(2)15(17)19-7-6-18-11(3)16/h9-10,12-14H,4-8H2,1-3H3/t9?,10?,12-,13-,14?/m0/s1.
What are the key properties of 2-acetyloxyethyl 2-[(1S,6S)-3-methyl-7-bicyclo[4.1.0]heptanyl]propanoate?
2-acetyloxyethyl 2-[(1S,6S)-3-methyl-7-bicyclo[4.1.0]heptanyl]propanoate has a molecular weight of 268.35 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl 2-[(1S,6S)-3-methyl-7-bicyclo[4.1.0]heptanyl]propanoate is sourced from PubChem (CID 155238078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).