methyl (1R,2S,5E)-2-butyl-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate

C17H28O2 — CID 90345890

IUPACmethyl (1R,2S,5E)-2-butyl-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate
SMILESC=C1CC/C=C(\C)CC[C@H](CCCC)[C@H]1C(=O)OC
InChIInChI=1S/C17H28O2/c1-5-6-10-15-12-11-13(2)8-7-9-14(3)16(15)17(18)19-4/h8,15-16H,3,5-7,9-12H2,1-2,4H3/b13-8+/t15-,16-/m0/s1
InChIKeyLEJAGDBBAROXME-UKVVFRCISA-N
MW264.41 g/mol
LogP4.66
Rot. Bonds4

About methyl (1R,2S,5E)-2-butyl-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate

methyl (1R,2S,5E)-2-butyl-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate (PubChem CID 90345890) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is methyl (1R,2S,5E)-2-butyl-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5E)-2-butyl-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate
PubChem CID90345890
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Namemethyl (1R,2S,5E)-2-butyl-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate
SMILESC=C1CC/C=C(\C)CC[C@H](CCCC)[C@H]1C(=O)OC
InChIInChI=1S/C17H28O2/c1-5-6-10-15-12-11-13(2)8-7-9-14(3)16(15)17(18)19-4/h8,15-16H,3,5-7,9-12H2,1-2,4H3/b13-8+/t15-,16-/m0/s1
InChIKeyLEJAGDBBAROXME-UKVVFRCISA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5E)-2-butyl-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate?
The IUPAC name of methyl (1R,2S,5E)-2-butyl-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate (CID 90345890) is methyl (1R,2S,5E)-2-butyl-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,5E)-2-butyl-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2S,5E)-2-butyl-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate is C=C1CC/C=C(\C)CC[C@H](CCCC)[C@H]1C(=O)OC.
What is the InChIKey of methyl (1R,2S,5E)-2-butyl-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate?
The InChIKey is LEJAGDBBAROXME-UKVVFRCISA-N. The full InChI is InChI=1S/C17H28O2/c1-5-6-10-15-12-11-13(2)8-7-9-14(3)16(15)17(18)19-4/h8,15-16H,3,5-7,9-12H2,1-2,4H3/b13-8+/t15-,16-/m0/s1.
What are the key properties of methyl (1R,2S,5E)-2-butyl-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate?
methyl (1R,2S,5E)-2-butyl-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate has a molecular weight of 264.41 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5E)-2-butyl-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate is sourced from PubChem (CID 90345890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).