hexyl 2-(2,2-dimethylpropoxycarbonylamino)pent-4-enoate

C17H31NO4 — CID 91696071

IUPAChexyl 2-(2,2-dimethylpropoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCC(C)(C)C)C(=O)OCCCCCC
InChIInChI=1S/C17H31NO4/c1-6-8-9-10-12-21-15(19)14(11-7-2)18-16(20)22-13-17(3,4)5/h7,14H,2,6,8-13H2,1,3-5H3,(H,18,20)
InChIKeyKOFTVJNWUWMLIE-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.83
Rot. Bonds10

About hexyl 2-(2,2-dimethylpropoxycarbonylamino)pent-4-enoate

hexyl 2-(2,2-dimethylpropoxycarbonylamino)pent-4-enoate (PubChem CID 91696071) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is hexyl 2-(2,2-dimethylpropoxycarbonylamino)pent-4-enoate.

Molecular Properties

Compound Namehexyl 2-(2,2-dimethylpropoxycarbonylamino)pent-4-enoate
PubChem CID91696071
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Namehexyl 2-(2,2-dimethylpropoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCC(C)(C)C)C(=O)OCCCCCC
InChIInChI=1S/C17H31NO4/c1-6-8-9-10-12-21-15(19)14(11-7-2)18-16(20)22-13-17(3,4)5/h7,14H,2,6,8-13H2,1,3-5H3,(H,18,20)
InChIKeyKOFTVJNWUWMLIE-UHFFFAOYSA-N
XLogP3.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.83
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

pentyl 2-(hexoxycarbonylamino)pent-4-enoate
CID 91691970
pentyl 2-(octoxycarbonylamino)pent-4-enoate
CID 91736081
heptadecyl 2-(butoxycarbonylamino)pent-4-enoate
CID 91725443
pentadecyl 2-(butoxycarbonylamino)pent-4-enoate
CID 91725441
hexyl 2-(prop-2-enoxycarbonylamino)pent-4-enoate
CID 91721396
heptyl 2-(methoxycarbonylamino)pent-4-enoate
CID 91713240
heptadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate
CID 91725950
pentadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate
CID 91725948
heptyl 2-(2,2-dimethylpropoxycarbonylamino)pentanoate
CID 91729816
butyl 2-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91732860
heptadecyl 2-(2,2-dimethylpropoxycarbonylamino)propanoate
CID 91722940
propyl 2-(propoxycarbonylamino)pent-4-enoate
CID 91722512

Frequently Asked Questions

What is the IUPAC name of hexyl 2-(2,2-dimethylpropoxycarbonylamino)pent-4-enoate?
The IUPAC name of hexyl 2-(2,2-dimethylpropoxycarbonylamino)pent-4-enoate (CID 91696071) is hexyl 2-(2,2-dimethylpropoxycarbonylamino)pent-4-enoate.
What is the SMILES notation for hexyl 2-(2,2-dimethylpropoxycarbonylamino)pent-4-enoate?
The canonical SMILES for hexyl 2-(2,2-dimethylpropoxycarbonylamino)pent-4-enoate is C=CCC(NC(=O)OCC(C)(C)C)C(=O)OCCCCCC.
What is the InChIKey of hexyl 2-(2,2-dimethylpropoxycarbonylamino)pent-4-enoate?
The InChIKey is KOFTVJNWUWMLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO4/c1-6-8-9-10-12-21-15(19)14(11-7-2)18-16(20)22-13-17(3,4)5/h7,14H,2,6,8-13H2,1,3-5H3,(H,18,20).
What are the key properties of hexyl 2-(2,2-dimethylpropoxycarbonylamino)pent-4-enoate?
hexyl 2-(2,2-dimethylpropoxycarbonylamino)pent-4-enoate has a molecular weight of 313.44 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-(2,2-dimethylpropoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 91696071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).