ethyl 7-[(2E)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-ynoate

C18H27NO3 — CID 20625340

IUPACethyl 7-[(2E)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-ynoate
SMILESCCOC(=O)CCCC#CCC1CC2CC(/C1=N/O)C2(C)C
InChIInChI=1S/C18H27NO3/c1-4-22-16(20)10-8-6-5-7-9-13-11-14-12-15(17(13)19-21)18(14,2)3/h13-15,21H,4,6,8-12H2,1-3H3/b19-17+
InChIKeyUNUUZVULMRUPKB-HTXNQAPBSA-N
MW305.42 g/mol
LogP3.63
Rot. Bonds5

About ethyl 7-[(2E)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-ynoate

ethyl 7-[(2E)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-ynoate (PubChem CID 20625340) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is ethyl 7-[(2E)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-ynoate.

Molecular Properties

Compound Nameethyl 7-[(2E)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-ynoate
PubChem CID20625340
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Nameethyl 7-[(2E)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-ynoate
SMILESCCOC(=O)CCCC#CCC1CC2CC(/C1=N/O)C2(C)C
InChIInChI=1S/C18H27NO3/c1-4-22-16(20)10-8-6-5-7-9-13-11-14-12-15(17(13)19-21)18(14,2)3/h13-15,21H,4,6,8-12H2,1-3H3/b19-17+
InChIKeyUNUUZVULMRUPKB-HTXNQAPBSA-N
XLogP3.63
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(2E)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-ynoate?
The IUPAC name of ethyl 7-[(2E)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-ynoate (CID 20625340) is ethyl 7-[(2E)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-ynoate.
What is the SMILES notation for ethyl 7-[(2E)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-ynoate?
The canonical SMILES for ethyl 7-[(2E)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-ynoate is CCOC(=O)CCCC#CCC1CC2CC(/C1=N/O)C2(C)C.
What is the InChIKey of ethyl 7-[(2E)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-ynoate?
The InChIKey is UNUUZVULMRUPKB-HTXNQAPBSA-N. The full InChI is InChI=1S/C18H27NO3/c1-4-22-16(20)10-8-6-5-7-9-13-11-14-12-15(17(13)19-21)18(14,2)3/h13-15,21H,4,6,8-12H2,1-3H3/b19-17+.
What are the key properties of ethyl 7-[(2E)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-ynoate?
ethyl 7-[(2E)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-ynoate has a molecular weight of 305.42 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(2E)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-ynoate is sourced from PubChem (CID 20625340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).