butyl 2-(hexoxycarbonylamino)pent-4-enoate

C16H29NO4 — CID 91691969

IUPACbutyl 2-(hexoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCCCCCC)C(=O)OCCCC
InChIInChI=1S/C16H29NO4/c1-4-7-9-10-13-21-16(19)17-14(11-6-3)15(18)20-12-8-5-2/h6,14H,3-5,7-13H2,1-2H3,(H,17,19)
InChIKeyLQEMUUPCYQBSMK-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.58
Rot. Bonds12

About butyl 2-(hexoxycarbonylamino)pent-4-enoate

butyl 2-(hexoxycarbonylamino)pent-4-enoate (PubChem CID 91691969) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is butyl 2-(hexoxycarbonylamino)pent-4-enoate.

Molecular Properties

Compound Namebutyl 2-(hexoxycarbonylamino)pent-4-enoate
PubChem CID91691969
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Namebutyl 2-(hexoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCCCCCC)C(=O)OCCCC
InChIInChI=1S/C16H29NO4/c1-4-7-9-10-13-21-16(19)17-14(11-6-3)15(18)20-12-8-5-2/h6,14H,3-5,7-13H2,1-2H3,(H,17,19)
InChIKeyLQEMUUPCYQBSMK-UHFFFAOYSA-N
XLogP3.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(S)-Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 9837499
Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 10857232
tert-Butyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 10923644
Boc-L-Homoallylglycine Methyl ester
CID 10444455
(S)-tert-Butyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 10880206
Methyl N-methoxycarbonyl-2-amino-4-pentenoate
CID 11074136
Ethyl 2-{[(tert-butoxy)carbonyl]amino}pent-4-enoate
CID 11311085
(R)-Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 58169888
l-Allylglycine, N-pentafluoropropionyl-, hexyl ester
CID 91735051
2-Aminopent-4-enoic acid, N-vinyloxycarbonyl-, pentyl ester
CID 91691784
2-Aminopent-4-enoic acid, N-vinyloxycarbonyl-, hexyl ester
CID 91691785
2-Aminopent-4-enoic acid, N-hexyloxycarbonyl-, pentyl ester
CID 91691970

Frequently Asked Questions

What is the IUPAC name of butyl 2-(hexoxycarbonylamino)pent-4-enoate?
The IUPAC name of butyl 2-(hexoxycarbonylamino)pent-4-enoate (CID 91691969) is butyl 2-(hexoxycarbonylamino)pent-4-enoate.
What is the SMILES notation for butyl 2-(hexoxycarbonylamino)pent-4-enoate?
The canonical SMILES for butyl 2-(hexoxycarbonylamino)pent-4-enoate is C=CCC(NC(=O)OCCCCCC)C(=O)OCCCC.
What is the InChIKey of butyl 2-(hexoxycarbonylamino)pent-4-enoate?
The InChIKey is LQEMUUPCYQBSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-4-7-9-10-13-21-16(19)17-14(11-6-3)15(18)20-12-8-5-2/h6,14H,3-5,7-13H2,1-2H3,(H,17,19).
What are the key properties of butyl 2-(hexoxycarbonylamino)pent-4-enoate?
butyl 2-(hexoxycarbonylamino)pent-4-enoate has a molecular weight of 299.41 g/mol, XLogP of 3.58, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(hexoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 91691969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).