ethyl 2-(azepan-1-yl)-1-[(E)-prop-1-enyl]cyclohex-2-ene-1-carboxylate

C18H29NO2 — CID 10266297

IUPACethyl 2-(azepan-1-yl)-1-[(E)-prop-1-enyl]cyclohex-2-ene-1-carboxylate
SMILESC/C=C/C1(C(=O)OCC)CCCC=C1N1CCCCCC1
InChIInChI=1S/C18H29NO2/c1-3-12-18(17(20)21-4-2)13-8-7-11-16(18)19-14-9-5-6-10-15-19/h3,11-12H,4-10,13-15H2,1-2H3/b12-3+
InChIKeyHADVKSFJJZEOED-KGVSQERTSA-N
MW291.44 g/mol
LogP4.06
Rot. Bonds4

About ethyl 2-(azepan-1-yl)-1-[(E)-prop-1-enyl]cyclohex-2-ene-1-carboxylate

ethyl 2-(azepan-1-yl)-1-[(E)-prop-1-enyl]cyclohex-2-ene-1-carboxylate (PubChem CID 10266297) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is ethyl 2-(azepan-1-yl)-1-[(E)-prop-1-enyl]cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(azepan-1-yl)-1-[(E)-prop-1-enyl]cyclohex-2-ene-1-carboxylate
PubChem CID10266297
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Nameethyl 2-(azepan-1-yl)-1-[(E)-prop-1-enyl]cyclohex-2-ene-1-carboxylate
SMILESC/C=C/C1(C(=O)OCC)CCCC=C1N1CCCCCC1
InChIInChI=1S/C18H29NO2/c1-3-12-18(17(20)21-4-2)13-8-7-11-16(18)19-14-9-5-6-10-15-19/h3,11-12H,4-10,13-15H2,1-2H3/b12-3+
InChIKeyHADVKSFJJZEOED-KGVSQERTSA-N
XLogP4.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(azepan-1-yl)-1-[(E)-prop-1-enyl]cyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl 2-(azepan-1-yl)-1-[(E)-prop-1-enyl]cyclohex-2-ene-1-carboxylate (CID 10266297) is ethyl 2-(azepan-1-yl)-1-[(E)-prop-1-enyl]cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 2-(azepan-1-yl)-1-[(E)-prop-1-enyl]cyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl 2-(azepan-1-yl)-1-[(E)-prop-1-enyl]cyclohex-2-ene-1-carboxylate is C/C=C/C1(C(=O)OCC)CCCC=C1N1CCCCCC1.
What is the InChIKey of ethyl 2-(azepan-1-yl)-1-[(E)-prop-1-enyl]cyclohex-2-ene-1-carboxylate?
The InChIKey is HADVKSFJJZEOED-KGVSQERTSA-N. The full InChI is InChI=1S/C18H29NO2/c1-3-12-18(17(20)21-4-2)13-8-7-11-16(18)19-14-9-5-6-10-15-19/h3,11-12H,4-10,13-15H2,1-2H3/b12-3+.
What are the key properties of ethyl 2-(azepan-1-yl)-1-[(E)-prop-1-enyl]cyclohex-2-ene-1-carboxylate?
ethyl 2-(azepan-1-yl)-1-[(E)-prop-1-enyl]cyclohex-2-ene-1-carboxylate has a molecular weight of 291.44 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(azepan-1-yl)-1-[(E)-prop-1-enyl]cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 10266297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).