butyl 1-[(E,1R)-1-butoxy-4-methylpent-2-enyl]cyclopropane-1-carboxylate

C18H32O3 — CID 71108628

IUPACbutyl 1-[(E,1R)-1-butoxy-4-methylpent-2-enyl]cyclopropane-1-carboxylate
SMILESCCCCOC(=O)C1([C@@H](/C=C/C(C)C)OCCCC)CC1
InChIInChI=1S/C18H32O3/c1-5-7-13-20-16(10-9-15(3)4)18(11-12-18)17(19)21-14-8-6-2/h9-10,15-16H,5-8,11-14H2,1-4H3/b10-9+/t16-/m1/s1
InChIKeyJPUOKXBAOZBUKR-ZNFPLGDCSA-N
MW296.45 g/mol
LogP4.51
Rot. Bonds11

About butyl 1-[(E,1R)-1-butoxy-4-methylpent-2-enyl]cyclopropane-1-carboxylate

butyl 1-[(E,1R)-1-butoxy-4-methylpent-2-enyl]cyclopropane-1-carboxylate (PubChem CID 71108628) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is butyl 1-[(E,1R)-1-butoxy-4-methylpent-2-enyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namebutyl 1-[(E,1R)-1-butoxy-4-methylpent-2-enyl]cyclopropane-1-carboxylate
PubChem CID71108628
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Namebutyl 1-[(E,1R)-1-butoxy-4-methylpent-2-enyl]cyclopropane-1-carboxylate
SMILESCCCCOC(=O)C1([C@@H](/C=C/C(C)C)OCCCC)CC1
InChIInChI=1S/C18H32O3/c1-5-7-13-20-16(10-9-15(3)4)18(11-12-18)17(19)21-14-8-6-2/h9-10,15-16H,5-8,11-14H2,1-4H3/b10-9+/t16-/m1/s1
InChIKeyJPUOKXBAOZBUKR-ZNFPLGDCSA-N
XLogP4.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.51
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'}

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Frequently Asked Questions

What is the IUPAC name of butyl 1-[(E,1R)-1-butoxy-4-methylpent-2-enyl]cyclopropane-1-carboxylate?
The IUPAC name of butyl 1-[(E,1R)-1-butoxy-4-methylpent-2-enyl]cyclopropane-1-carboxylate (CID 71108628) is butyl 1-[(E,1R)-1-butoxy-4-methylpent-2-enyl]cyclopropane-1-carboxylate.
What is the SMILES notation for butyl 1-[(E,1R)-1-butoxy-4-methylpent-2-enyl]cyclopropane-1-carboxylate?
The canonical SMILES for butyl 1-[(E,1R)-1-butoxy-4-methylpent-2-enyl]cyclopropane-1-carboxylate is CCCCOC(=O)C1([C@@H](/C=C/C(C)C)OCCCC)CC1.
What is the InChIKey of butyl 1-[(E,1R)-1-butoxy-4-methylpent-2-enyl]cyclopropane-1-carboxylate?
The InChIKey is JPUOKXBAOZBUKR-ZNFPLGDCSA-N. The full InChI is InChI=1S/C18H32O3/c1-5-7-13-20-16(10-9-15(3)4)18(11-12-18)17(19)21-14-8-6-2/h9-10,15-16H,5-8,11-14H2,1-4H3/b10-9+/t16-/m1/s1.
What are the key properties of butyl 1-[(E,1R)-1-butoxy-4-methylpent-2-enyl]cyclopropane-1-carboxylate?
butyl 1-[(E,1R)-1-butoxy-4-methylpent-2-enyl]cyclopropane-1-carboxylate has a molecular weight of 296.45 g/mol, XLogP of 4.51, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-[(E,1R)-1-butoxy-4-methylpent-2-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 71108628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).