ethyl (Z)-3-(diethylcarbamoyloxy)hex-2-enoate

C13H23NO4 — CID 102494924

IUPACethyl (Z)-3-(diethylcarbamoyloxy)hex-2-enoate
SMILESCCC/C(=C/C(=O)OCC)OC(=O)N(CC)CC
InChIInChI=1S/C13H23NO4/c1-5-9-11(10-12(15)17-8-4)18-13(16)14(6-2)7-3/h10H,5-9H2,1-4H3/b11-10-
InChIKeyFITGOLZWIHZWQH-KHPPLWFESA-N
MW257.33 g/mol
LogP2.71
Rot. Bonds7

About ethyl (Z)-3-(diethylcarbamoyloxy)hex-2-enoate

ethyl (Z)-3-(diethylcarbamoyloxy)hex-2-enoate (PubChem CID 102494924) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is ethyl (Z)-3-(diethylcarbamoyloxy)hex-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(diethylcarbamoyloxy)hex-2-enoate
PubChem CID102494924
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nameethyl (Z)-3-(diethylcarbamoyloxy)hex-2-enoate
SMILESCCC/C(=C/C(=O)OCC)OC(=O)N(CC)CC
InChIInChI=1S/C13H23NO4/c1-5-9-11(10-12(15)17-8-4)18-13(16)14(6-2)7-3/h10H,5-9H2,1-4H3/b11-10-
InChIKeyFITGOLZWIHZWQH-KHPPLWFESA-N
XLogP2.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-(diethylcarbamoyloxy)but-2-enoate
CID 102313670
ethyl (Z)-3-carbamoylhex-2-enoate
CID 139808766
ethyl (E)-3-aminohex-2-enoate
CID 10986503
ethyl (E)-3-hydroxyhex-2-enoate
CID 54707030
ethyl (Z)-3-(dimethylamino)-3-ethoxyprop-2-enoate
CID 5364113
(Z)-3-ethoxyhex-2-enoic acid
CID 88604542
(1,1-difluoro-3-oxopent-1-en-2-yl) N,N-diethylcarbamate
CID 24978052
ethyl 3-pentyloct-2-enoate
CID 13147032
ethyl (Z)-3-di(propan-2-yloxy)alumanyloxypent-2-enoate
CID 140686280
ethyl 3-propylhepta-2,6-dienoate
CID 131880483
diethyl (Z)-2-decylbut-2-enedioate
CID 12644247
ethyl 3-ethoxyhept-2-en-6-ynoate
CID 54362934

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(diethylcarbamoyloxy)hex-2-enoate?
The IUPAC name of ethyl (Z)-3-(diethylcarbamoyloxy)hex-2-enoate (CID 102494924) is ethyl (Z)-3-(diethylcarbamoyloxy)hex-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(diethylcarbamoyloxy)hex-2-enoate?
The canonical SMILES for ethyl (Z)-3-(diethylcarbamoyloxy)hex-2-enoate is CCC/C(=C/C(=O)OCC)OC(=O)N(CC)CC.
What is the InChIKey of ethyl (Z)-3-(diethylcarbamoyloxy)hex-2-enoate?
The InChIKey is FITGOLZWIHZWQH-KHPPLWFESA-N. The full InChI is InChI=1S/C13H23NO4/c1-5-9-11(10-12(15)17-8-4)18-13(16)14(6-2)7-3/h10H,5-9H2,1-4H3/b11-10-.
What are the key properties of ethyl (Z)-3-(diethylcarbamoyloxy)hex-2-enoate?
ethyl (Z)-3-(diethylcarbamoyloxy)hex-2-enoate has a molecular weight of 257.33 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(diethylcarbamoyloxy)hex-2-enoate is sourced from PubChem (CID 102494924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).