tert-butyl 3-[(3E)-hexa-1,3,5-trien-2-yl]-3-methylazepane-1-carboxylate;prop-1-ene

C21H35NO2 — CID 143215085

IUPACtert-butyl 3-[(3E)-hexa-1,3,5-trien-2-yl]-3-methylazepane-1-carboxylate;prop-1-ene
SMILESC=C/C=C/C(=C)C1(C)CCCCN(C(=O)OC(C)(C)C)C1.C=CC
InChIInChI=1S/C18H29NO2.C3H6/c1-7-8-11-15(2)18(6)12-9-10-13-19(14-18)16(20)21-17(3,4)5;1-3-2/h7-8,11H,1-2,9-10,12-14H2,3-6H3;3H,1H2,2H3/b11-8+;
InChIKeyHYAONIKKJPRRMB-YGCVIUNWSA-N
MW333.52 g/mol
LogP5.90
Rot. Bonds3

About tert-butyl 3-[(3E)-hexa-1,3,5-trien-2-yl]-3-methylazepane-1-carboxylate;prop-1-ene

tert-butyl 3-[(3E)-hexa-1,3,5-trien-2-yl]-3-methylazepane-1-carboxylate;prop-1-ene (PubChem CID 143215085) has the molecular formula C21H35NO2 and a molecular weight of 333.52 g/mol. Its IUPAC name is tert-butyl 3-[(3E)-hexa-1,3,5-trien-2-yl]-3-methylazepane-1-carboxylate;prop-1-ene.

Molecular Properties

Compound Nametert-butyl 3-[(3E)-hexa-1,3,5-trien-2-yl]-3-methylazepane-1-carboxylate;prop-1-ene
PubChem CID143215085
Molecular FormulaC21H35NO2
Molecular Weight333.52 g/mol
Exact Mass333.27
IUPAC Nametert-butyl 3-[(3E)-hexa-1,3,5-trien-2-yl]-3-methylazepane-1-carboxylate;prop-1-ene
SMILESC=C/C=C/C(=C)C1(C)CCCCN(C(=O)OC(C)(C)C)C1.C=CC
InChIInChI=1S/C18H29NO2.C3H6/c1-7-8-11-15(2)18(6)12-9-10-13-19(14-18)16(20)21-17(3,4)5;1-3-2/h7-8,11H,1-2,9-10,12-14H2,3-6H3;3H,1H2,2H3/b11-8+;
InChIKeyHYAONIKKJPRRMB-YGCVIUNWSA-N
XLogP5.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.52
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3E)-hexa-1,3,5-trien-2-yl]-3-methylazepane-1-carboxylate;prop-1-ene?
The IUPAC name of tert-butyl 3-[(3E)-hexa-1,3,5-trien-2-yl]-3-methylazepane-1-carboxylate;prop-1-ene (CID 143215085) is tert-butyl 3-[(3E)-hexa-1,3,5-trien-2-yl]-3-methylazepane-1-carboxylate;prop-1-ene.
What is the SMILES notation for tert-butyl 3-[(3E)-hexa-1,3,5-trien-2-yl]-3-methylazepane-1-carboxylate;prop-1-ene?
The canonical SMILES for tert-butyl 3-[(3E)-hexa-1,3,5-trien-2-yl]-3-methylazepane-1-carboxylate;prop-1-ene is C=C/C=C/C(=C)C1(C)CCCCN(C(=O)OC(C)(C)C)C1.C=CC.
What is the InChIKey of tert-butyl 3-[(3E)-hexa-1,3,5-trien-2-yl]-3-methylazepane-1-carboxylate;prop-1-ene?
The InChIKey is HYAONIKKJPRRMB-YGCVIUNWSA-N. The full InChI is InChI=1S/C18H29NO2.C3H6/c1-7-8-11-15(2)18(6)12-9-10-13-19(14-18)16(20)21-17(3,4)5;1-3-2/h7-8,11H,1-2,9-10,12-14H2,3-6H3;3H,1H2,2H3/b11-8+;.
What are the key properties of tert-butyl 3-[(3E)-hexa-1,3,5-trien-2-yl]-3-methylazepane-1-carboxylate;prop-1-ene?
tert-butyl 3-[(3E)-hexa-1,3,5-trien-2-yl]-3-methylazepane-1-carboxylate;prop-1-ene has a molecular weight of 333.52 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3E)-hexa-1,3,5-trien-2-yl]-3-methylazepane-1-carboxylate;prop-1-ene is sourced from PubChem (CID 143215085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).