(4-butylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate

C21H34O4 — CID 18658317

IUPAC(4-butylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
SMILESC/C=C/C(=O)OC1CCC(C(=O)OC2CCC(CCCC)CC2)CC1
InChIInChI=1S/C21H34O4/c1-3-5-7-16-8-12-19(13-9-16)25-21(23)17-10-14-18(15-11-17)24-20(22)6-4-2/h4,6,16-19H,3,5,7-15H2,1-2H3/b6-4+
InChIKeyBLJZYDUAADSDPX-GQCTYLIASA-N
MW350.50 g/mol
LogP4.96
Rot. Bonds7

About (4-butylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate

(4-butylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate (PubChem CID 18658317) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is (4-butylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-butylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
PubChem CID18658317
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name(4-butylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
SMILESC/C=C/C(=O)OC1CCC(C(=O)OC2CCC(CCCC)CC2)CC1
InChIInChI=1S/C21H34O4/c1-3-5-7-16-8-12-19(13-9-16)25-21(23)17-10-14-18(15-11-17)24-20(22)6-4-2/h4,6,16-19H,3,5,7-15H2,1-2H3/b6-4+
InChIKeyBLJZYDUAADSDPX-GQCTYLIASA-N
XLogP4.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-butylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate?
The IUPAC name of (4-butylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate (CID 18658317) is (4-butylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate.
What is the SMILES notation for (4-butylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate?
The canonical SMILES for (4-butylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate is C/C=C/C(=O)OC1CCC(C(=O)OC2CCC(CCCC)CC2)CC1.
What is the InChIKey of (4-butylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate?
The InChIKey is BLJZYDUAADSDPX-GQCTYLIASA-N. The full InChI is InChI=1S/C21H34O4/c1-3-5-7-16-8-12-19(13-9-16)25-21(23)17-10-14-18(15-11-17)24-20(22)6-4-2/h4,6,16-19H,3,5,7-15H2,1-2H3/b6-4+.
What are the key properties of (4-butylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate?
(4-butylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate has a molecular weight of 350.50 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 18658317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).