(4-butyl-2-ethoxy-1-methylcyclohexyl) prop-2-enoate

C16H28O3 — CID 58844035

IUPAC(4-butyl-2-ethoxy-1-methylcyclohexyl) prop-2-enoate
SMILESC=CC(=O)OC1(C)CCC(CCCC)CC1OCC
InChIInChI=1S/C16H28O3/c1-5-8-9-13-10-11-16(4,19-15(17)6-2)14(12-13)18-7-3/h6,13-14H,2,5,7-12H2,1,3-4H3
InChIKeyXDTOQOAYMWPMFL-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.87
Rot. Bonds7

About (4-butyl-2-ethoxy-1-methylcyclohexyl) prop-2-enoate

(4-butyl-2-ethoxy-1-methylcyclohexyl) prop-2-enoate (PubChem CID 58844035) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (4-butyl-2-ethoxy-1-methylcyclohexyl) prop-2-enoate.

Molecular Properties

Compound Name(4-butyl-2-ethoxy-1-methylcyclohexyl) prop-2-enoate
PubChem CID58844035
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(4-butyl-2-ethoxy-1-methylcyclohexyl) prop-2-enoate
SMILESC=CC(=O)OC1(C)CCC(CCCC)CC1OCC
InChIInChI=1S/C16H28O3/c1-5-8-9-13-10-11-16(4,19-15(17)6-2)14(12-13)18-7-3/h6,13-14H,2,5,7-12H2,1,3-4H3
InChIKeyXDTOQOAYMWPMFL-UHFFFAOYSA-N
XLogP3.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-butyl-2-ethoxy-1-methylcyclohexyl) prop-2-enoate?
The IUPAC name of (4-butyl-2-ethoxy-1-methylcyclohexyl) prop-2-enoate (CID 58844035) is (4-butyl-2-ethoxy-1-methylcyclohexyl) prop-2-enoate.
What is the SMILES notation for (4-butyl-2-ethoxy-1-methylcyclohexyl) prop-2-enoate?
The canonical SMILES for (4-butyl-2-ethoxy-1-methylcyclohexyl) prop-2-enoate is C=CC(=O)OC1(C)CCC(CCCC)CC1OCC.
What is the InChIKey of (4-butyl-2-ethoxy-1-methylcyclohexyl) prop-2-enoate?
The InChIKey is XDTOQOAYMWPMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-5-8-9-13-10-11-16(4,19-15(17)6-2)14(12-13)18-7-3/h6,13-14H,2,5,7-12H2,1,3-4H3.
What are the key properties of (4-butyl-2-ethoxy-1-methylcyclohexyl) prop-2-enoate?
(4-butyl-2-ethoxy-1-methylcyclohexyl) prop-2-enoate has a molecular weight of 268.40 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-2-ethoxy-1-methylcyclohexyl) prop-2-enoate is sourced from PubChem (CID 58844035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).