heptadecyl 2-(prop-2-enoxycarbonylamino)hexanoate

C27H51NO4 — CID 91725598

IUPACheptadecyl 2-(prop-2-enoxycarbonylamino)hexanoate
SMILESC=CCOC(=O)NC(CCCC)C(=O)OCCCCCCCCCCCCCCCCC
InChIInChI=1S/C27H51NO4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-24-31-26(29)25(22-8-5-2)28-27(30)32-23-6-3/h6,25H,3-5,7-24H2,1-2H3,(H,28,30)
InChIKeyLAGPVZRMKILSKX-UHFFFAOYSA-N
MW453.71 g/mol
LogP7.87
Rot. Bonds23

About heptadecyl 2-(prop-2-enoxycarbonylamino)hexanoate

heptadecyl 2-(prop-2-enoxycarbonylamino)hexanoate (PubChem CID 91725598) has the molecular formula C27H51NO4 and a molecular weight of 453.71 g/mol. Its IUPAC name is heptadecyl 2-(prop-2-enoxycarbonylamino)hexanoate.

Molecular Properties

Compound Nameheptadecyl 2-(prop-2-enoxycarbonylamino)hexanoate
PubChem CID91725598
Molecular FormulaC27H51NO4
Molecular Weight453.71 g/mol
Exact Mass453.38
IUPAC Nameheptadecyl 2-(prop-2-enoxycarbonylamino)hexanoate
SMILESC=CCOC(=O)NC(CCCC)C(=O)OCCCCCCCCCCCCCCCCC
InChIInChI=1S/C27H51NO4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-24-31-26(29)25(22-8-5-2)28-27(30)32-23-6-3/h6,25H,3-5,7-24H2,1-2H3,(H,28,30)
InChIKeyLAGPVZRMKILSKX-UHFFFAOYSA-N
XLogP7.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.71
LogP ≤ 57.87
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

dodecyl 2-(prop-2-enoxycarbonylamino)octanoate
CID 91732520
nonyl 2-(prop-2-enoxycarbonylamino)pentanoate
CID 91722486
hexyl 2-(prop-2-enoxycarbonylamino)pent-4-enoate
CID 91721396
pentadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723089
hexadecyl 2-(propoxycarbonylamino)hexanoate
CID 91726017
hexadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723079
octadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723081
prop-2-enyl 2-(octoxycarbonylamino)-6-[4-[[5-(octoxycarbonylamino)-6-oxo-6-prop-2-enoxyhexyl]carbamoyloxy]butoxycarbonylamino]hexanoate
CID 58225453
heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808
pentyl 2-(hexoxycarbonylamino)pent-4-enoate
CID 91691970
pentyl 2-(octoxycarbonylamino)pent-4-enoate
CID 91736081
butyl 4-methylsulfanyl-2-(prop-2-enoxycarbonylamino)butanoate
CID 6420956

Frequently Asked Questions

What is the IUPAC name of heptadecyl 2-(prop-2-enoxycarbonylamino)hexanoate?
The IUPAC name of heptadecyl 2-(prop-2-enoxycarbonylamino)hexanoate (CID 91725598) is heptadecyl 2-(prop-2-enoxycarbonylamino)hexanoate.
What is the SMILES notation for heptadecyl 2-(prop-2-enoxycarbonylamino)hexanoate?
The canonical SMILES for heptadecyl 2-(prop-2-enoxycarbonylamino)hexanoate is C=CCOC(=O)NC(CCCC)C(=O)OCCCCCCCCCCCCCCCCC.
What is the InChIKey of heptadecyl 2-(prop-2-enoxycarbonylamino)hexanoate?
The InChIKey is LAGPVZRMKILSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51NO4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-24-31-26(29)25(22-8-5-2)28-27(30)32-23-6-3/h6,25H,3-5,7-24H2,1-2H3,(H,28,30).
What are the key properties of heptadecyl 2-(prop-2-enoxycarbonylamino)hexanoate?
heptadecyl 2-(prop-2-enoxycarbonylamino)hexanoate has a molecular weight of 453.71 g/mol, XLogP of 7.87, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 2-(prop-2-enoxycarbonylamino)hexanoate is sourced from PubChem (CID 91725598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).