heptyl 2-(phenylmethoxycarbonylamino)pent-4-enoate

C20H29NO4 — CID 91699712

IUPACheptyl 2-(phenylmethoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCc1ccccc1)C(=O)OCCCCCCC
InChIInChI=1S/C20H29NO4/c1-3-5-6-7-11-15-24-19(22)18(12-4-2)21-20(23)25-16-17-13-9-8-10-14-17/h4,8-10,13-14,18H,2-3,5-7,11-12,15-16H2,1H3,(H,21,23)
InChIKeyHIBPOMSDRKGKMU-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.37
Rot. Bonds12

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

heptyl 2-(phenylmethoxycarbonylamino)pent-4-enoate (PubChem CID 91699712) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is heptyl 2-(phenylmethoxycarbonylamino)pent-4-enoate.

Molecular Properties

Compound Nameheptyl 2-(phenylmethoxycarbonylamino)pent-4-enoate
PubChem CID91699712
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Nameheptyl 2-(phenylmethoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCc1ccccc1)C(=O)OCCCCCCC
InChIInChI=1S/C20H29NO4/c1-3-5-6-7-11-15-24-19(22)18(12-4-2)21-20(23)25-16-17-13-9-8-10-14-17/h4,8-10,13-14,18H,2-3,5-7,11-12,15-16H2,1H3,(H,21,23)
InChIKeyHIBPOMSDRKGKMU-UHFFFAOYSA-N
XLogP4.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.37
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

4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 71336674
undecyl 2-(phenylmethoxycarbonylamino)pentanoate
CID 91723840
pentyl 2-(octoxycarbonylamino)pent-4-enoate
CID 91736081
pentyl 2-(hexoxycarbonylamino)pent-4-enoate
CID 91691970
pentadecyl 2-(butoxycarbonylamino)pent-4-enoate
CID 91725441
heptadecyl 2-(butoxycarbonylamino)pent-4-enoate
CID 91725443
octyl 3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate
CID 6423297
4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 71336673
hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 56845477
hexyl 2-(prop-2-enoxycarbonylamino)pent-4-enoate
CID 91721396
benzyl N-undec-1-en-4-ylcarbamate
CID 10924709
octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699627

Frequently Asked Questions

What is the IUPAC name of heptyl 2-(phenylmethoxycarbonylamino)pent-4-enoate?
The IUPAC name of heptyl 2-(phenylmethoxycarbonylamino)pent-4-enoate (CID 91699712) is heptyl 2-(phenylmethoxycarbonylamino)pent-4-enoate.
What is the SMILES notation for heptyl 2-(phenylmethoxycarbonylamino)pent-4-enoate?
The canonical SMILES for heptyl 2-(phenylmethoxycarbonylamino)pent-4-enoate is C=CCC(NC(=O)OCc1ccccc1)C(=O)OCCCCCCC.
What is the InChIKey of heptyl 2-(phenylmethoxycarbonylamino)pent-4-enoate?
The InChIKey is HIBPOMSDRKGKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-3-5-6-7-11-15-24-19(22)18(12-4-2)21-20(23)25-16-17-13-9-8-10-14-17/h4,8-10,13-14,18H,2-3,5-7,11-12,15-16H2,1H3,(H,21,23).
What are the key properties of heptyl 2-(phenylmethoxycarbonylamino)pent-4-enoate?
heptyl 2-(phenylmethoxycarbonylamino)pent-4-enoate has a molecular weight of 347.46 g/mol, XLogP of 4.37, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-(phenylmethoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 91699712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).