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

C19H30O4 — CID 18658321

IUPAC(4-ethylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
SMILESC/C=C/C(=O)OC1CCC(C(=O)OC2CCC(CC)CC2)CC1
InChIInChI=1S/C19H30O4/c1-3-5-18(20)22-16-12-8-15(9-13-16)19(21)23-17-10-6-14(4-2)7-11-17/h3,5,14-17H,4,6-13H2,1-2H3/b5-3+
InChIKeyPFEFSMVOHDNKCV-HWKANZROSA-N
MW322.44 g/mol
LogP4.18
Rot. Bonds5

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

(4-ethylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate (PubChem CID 18658321) has the molecular formula C19H30O4 and a molecular weight of 322.44 g/mol. Its IUPAC name is (4-ethylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-ethylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
PubChem CID18658321
Molecular FormulaC19H30O4
Molecular Weight322.44 g/mol
Exact Mass322.21
IUPAC Name(4-ethylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
SMILESC/C=C/C(=O)OC1CCC(C(=O)OC2CCC(CC)CC2)CC1
InChIInChI=1S/C19H30O4/c1-3-5-18(20)22-16-12-8-15(9-13-16)19(21)23-17-10-6-14(4-2)7-11-17/h3,5,14-17H,4,6-13H2,1-2H3/b5-3+
InChIKeyPFEFSMVOHDNKCV-HWKANZROSA-N
XLogP4.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 54.18
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-ethylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate?
The IUPAC name of (4-ethylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate (CID 18658321) is (4-ethylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate.
What is the SMILES notation for (4-ethylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate?
The canonical SMILES for (4-ethylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate is C/C=C/C(=O)OC1CCC(C(=O)OC2CCC(CC)CC2)CC1.
What is the InChIKey of (4-ethylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate?
The InChIKey is PFEFSMVOHDNKCV-HWKANZROSA-N. The full InChI is InChI=1S/C19H30O4/c1-3-5-18(20)22-16-12-8-15(9-13-16)19(21)23-17-10-6-14(4-2)7-11-17/h3,5,14-17H,4,6-13H2,1-2H3/b5-3+.
What are the key properties of (4-ethylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate?
(4-ethylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate has a molecular weight of 322.44 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 18658321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).