heptyl 2-(methoxycarbonylamino)pent-4-enoate

C14H25NO4 — CID 91713240

IUPACheptyl 2-(methoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OC)C(=O)OCCCCCCC
InChIInChI=1S/C14H25NO4/c1-4-6-7-8-9-11-19-13(16)12(10-5-2)15-14(17)18-3/h5,12H,2,4,6-11H2,1,3H3,(H,15,17)
InChIKeyQFPUWWVLSQMWDV-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.80
Rot. Bonds10

About heptyl 2-(methoxycarbonylamino)pent-4-enoate

heptyl 2-(methoxycarbonylamino)pent-4-enoate (PubChem CID 91713240) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is heptyl 2-(methoxycarbonylamino)pent-4-enoate.

Molecular Properties

Compound Nameheptyl 2-(methoxycarbonylamino)pent-4-enoate
PubChem CID91713240
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Nameheptyl 2-(methoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OC)C(=O)OCCCCCCC
InChIInChI=1S/C14H25NO4/c1-4-6-7-8-9-11-19-13(16)12(10-5-2)15-14(17)18-3/h5,12H,2,4,6-11H2,1,3H3,(H,15,17)
InChIKeyQFPUWWVLSQMWDV-UHFFFAOYSA-N
XLogP2.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.80
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
pentadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate
CID 91725948
heptadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate
CID 91725950
hexyl 2-(prop-2-enoxycarbonylamino)pent-4-enoate
CID 91721396
hexyl 2-(2,2-dimethylpropoxycarbonylamino)pent-4-enoate
CID 91696071
pentadecyl 2-(methoxycarbonylamino)octanoate
CID 91726033
nonyl 2-methylpent-4-enoate
CID 91695095
heptyl 2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 91699712
propyl 2-(propoxycarbonylamino)pent-4-enoate
CID 91722512

Frequently Asked Questions

What is the IUPAC name of heptyl 2-(methoxycarbonylamino)pent-4-enoate?
The IUPAC name of heptyl 2-(methoxycarbonylamino)pent-4-enoate (CID 91713240) is heptyl 2-(methoxycarbonylamino)pent-4-enoate.
What is the SMILES notation for heptyl 2-(methoxycarbonylamino)pent-4-enoate?
The canonical SMILES for heptyl 2-(methoxycarbonylamino)pent-4-enoate is C=CCC(NC(=O)OC)C(=O)OCCCCCCC.
What is the InChIKey of heptyl 2-(methoxycarbonylamino)pent-4-enoate?
The InChIKey is QFPUWWVLSQMWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-4-6-7-8-9-11-19-13(16)12(10-5-2)15-14(17)18-3/h5,12H,2,4,6-11H2,1,3H3,(H,15,17).
What are the key properties of heptyl 2-(methoxycarbonylamino)pent-4-enoate?
heptyl 2-(methoxycarbonylamino)pent-4-enoate has a molecular weight of 271.36 g/mol, XLogP of 2.80, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-(methoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 91713240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).