butyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate

C24H36O3 — CID 122179729

IUPACbutyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate
SMILESC=C1C(=O)[C@@]23CC[C@H](C(=C)C)[C@@](C)(CCC(=O)OCCCC)[C@@H]2CC[C@H]1C3
InChIInChI=1S/C24H36O3/c1-6-7-14-27-21(25)11-12-23(5)19(16(2)3)10-13-24-15-18(8-9-20(23)24)17(4)22(24)26/h18-20H,2,4,6-15H2,1,3,5H3/t18-,19+,20-,23+,24+/m0/s1
InChIKeyQTSQECWCPOUMFC-ABPIBVIQSA-N
MW372.55 g/mol
LogP5.64
Rot. Bonds7

About butyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate

butyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate (PubChem CID 122179729) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is butyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate.

Molecular Properties

Compound Namebutyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate
PubChem CID122179729
Molecular FormulaC24H36O3
Molecular Weight372.55 g/mol
Exact Mass372.27
IUPAC Namebutyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate
SMILESC=C1C(=O)[C@@]23CC[C@H](C(=C)C)[C@@](C)(CCC(=O)OCCCC)[C@@H]2CC[C@H]1C3
InChIInChI=1S/C24H36O3/c1-6-7-14-27-21(25)11-12-23(5)19(16(2)3)10-13-24-15-18(8-9-20(23)24)17(4)22(24)26/h18-20H,2,4,6-15H2,1,3,5H3/t18-,19+,20-,23+,24+/m0/s1
InChIKeyQTSQECWCPOUMFC-ABPIBVIQSA-N
XLogP5.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate?
The IUPAC name of butyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate (CID 122179729) is butyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate.
What is the SMILES notation for butyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate?
The canonical SMILES for butyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate is C=C1C(=O)[C@@]23CC[C@H](C(=C)C)[C@@](C)(CCC(=O)OCCCC)[C@@H]2CC[C@H]1C3.
What is the InChIKey of butyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate?
The InChIKey is QTSQECWCPOUMFC-ABPIBVIQSA-N. The full InChI is InChI=1S/C24H36O3/c1-6-7-14-27-21(25)11-12-23(5)19(16(2)3)10-13-24-15-18(8-9-20(23)24)17(4)22(24)26/h18-20H,2,4,6-15H2,1,3,5H3/t18-,19+,20-,23+,24+/m0/s1.
What are the key properties of butyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate?
butyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate has a molecular weight of 372.55 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate is sourced from PubChem (CID 122179729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).