(3-butoxy-3-oxoprop-1-en-2-yl) (E)-3-cyclohexyl-2-methylprop-2-enoate

C17H26O4 — CID 139769495

IUPAC(3-butoxy-3-oxoprop-1-en-2-yl) (E)-3-cyclohexyl-2-methylprop-2-enoate
SMILESC=C(OC(=O)/C(C)=C/C1CCCCC1)C(=O)OCCCC
InChIInChI=1S/C17H26O4/c1-4-5-11-20-17(19)14(3)21-16(18)13(2)12-15-9-7-6-8-10-15/h12,15H,3-11H2,1-2H3/b13-12+
InChIKeySYQZABDQQGNFEO-OUKQBFOZSA-N
MW294.39 g/mol
LogP3.91
Rot. Bonds7

About (3-butoxy-3-oxoprop-1-en-2-yl) (E)-3-cyclohexyl-2-methylprop-2-enoate

(3-butoxy-3-oxoprop-1-en-2-yl) (E)-3-cyclohexyl-2-methylprop-2-enoate (PubChem CID 139769495) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is (3-butoxy-3-oxoprop-1-en-2-yl) (E)-3-cyclohexyl-2-methylprop-2-enoate.

Molecular Properties

Compound Name(3-butoxy-3-oxoprop-1-en-2-yl) (E)-3-cyclohexyl-2-methylprop-2-enoate
PubChem CID139769495
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name(3-butoxy-3-oxoprop-1-en-2-yl) (E)-3-cyclohexyl-2-methylprop-2-enoate
SMILESC=C(OC(=O)/C(C)=C/C1CCCCC1)C(=O)OCCCC
InChIInChI=1S/C17H26O4/c1-4-5-11-20-17(19)14(3)21-16(18)13(2)12-15-9-7-6-8-10-15/h12,15H,3-11H2,1-2H3/b13-12+
InChIKeySYQZABDQQGNFEO-OUKQBFOZSA-N
XLogP3.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-butoxy-3-oxoprop-1-en-2-yl) (E)-3-cyclohexyl-2-methylprop-2-enoate?
The IUPAC name of (3-butoxy-3-oxoprop-1-en-2-yl) (E)-3-cyclohexyl-2-methylprop-2-enoate (CID 139769495) is (3-butoxy-3-oxoprop-1-en-2-yl) (E)-3-cyclohexyl-2-methylprop-2-enoate.
What is the SMILES notation for (3-butoxy-3-oxoprop-1-en-2-yl) (E)-3-cyclohexyl-2-methylprop-2-enoate?
The canonical SMILES for (3-butoxy-3-oxoprop-1-en-2-yl) (E)-3-cyclohexyl-2-methylprop-2-enoate is C=C(OC(=O)/C(C)=C/C1CCCCC1)C(=O)OCCCC.
What is the InChIKey of (3-butoxy-3-oxoprop-1-en-2-yl) (E)-3-cyclohexyl-2-methylprop-2-enoate?
The InChIKey is SYQZABDQQGNFEO-OUKQBFOZSA-N. The full InChI is InChI=1S/C17H26O4/c1-4-5-11-20-17(19)14(3)21-16(18)13(2)12-15-9-7-6-8-10-15/h12,15H,3-11H2,1-2H3/b13-12+.
What are the key properties of (3-butoxy-3-oxoprop-1-en-2-yl) (E)-3-cyclohexyl-2-methylprop-2-enoate?
(3-butoxy-3-oxoprop-1-en-2-yl) (E)-3-cyclohexyl-2-methylprop-2-enoate has a molecular weight of 294.39 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butoxy-3-oxoprop-1-en-2-yl) (E)-3-cyclohexyl-2-methylprop-2-enoate is sourced from PubChem (CID 139769495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).