dodecyl 2-(prop-2-enoxycarbonylamino)octanoate

C24H45NO4 — CID 91732520

IUPACdodecyl 2-(prop-2-enoxycarbonylamino)octanoate
SMILESC=CCOC(=O)NC(CCCCCC)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C24H45NO4/c1-4-7-9-11-12-13-14-15-16-18-21-28-23(26)22(19-17-10-8-5-2)25-24(27)29-20-6-3/h6,22H,3-5,7-21H2,1-2H3,(H,25,27)
InChIKeyOWOJEMHREZNCIB-UHFFFAOYSA-N
MW411.63 g/mol
LogP6.70
Rot. Bonds20

About dodecyl 2-(prop-2-enoxycarbonylamino)octanoate

dodecyl 2-(prop-2-enoxycarbonylamino)octanoate (PubChem CID 91732520) has the molecular formula C24H45NO4 and a molecular weight of 411.63 g/mol. Its IUPAC name is dodecyl 2-(prop-2-enoxycarbonylamino)octanoate.

Molecular Properties

Compound Namedodecyl 2-(prop-2-enoxycarbonylamino)octanoate
PubChem CID91732520
Molecular FormulaC24H45NO4
Molecular Weight411.63 g/mol
Exact Mass411.33
IUPAC Namedodecyl 2-(prop-2-enoxycarbonylamino)octanoate
SMILESC=CCOC(=O)NC(CCCCCC)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C24H45NO4/c1-4-7-9-11-12-13-14-15-16-18-21-28-23(26)22(19-17-10-8-5-2)25-24(27)29-20-6-3/h6,22H,3-5,7-21H2,1-2H3,(H,25,27)
InChIKeyOWOJEMHREZNCIB-UHFFFAOYSA-N
XLogP6.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 56.70
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

heptadecyl 2-(prop-2-enoxycarbonylamino)hexanoate
CID 91725598
nonyl 2-(prop-2-enoxycarbonylamino)pentanoate
CID 91722486
hexyl 2-(prop-2-enoxycarbonylamino)pent-4-enoate
CID 91721396
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
pentadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723089
hexadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723079
octadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723081
pentadecyl 2-(methoxycarbonylamino)octanoate
CID 91726033
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 dodecyl 2-(prop-2-enoxycarbonylamino)octanoate?
The IUPAC name of dodecyl 2-(prop-2-enoxycarbonylamino)octanoate (CID 91732520) is dodecyl 2-(prop-2-enoxycarbonylamino)octanoate.
What is the SMILES notation for dodecyl 2-(prop-2-enoxycarbonylamino)octanoate?
The canonical SMILES for dodecyl 2-(prop-2-enoxycarbonylamino)octanoate is C=CCOC(=O)NC(CCCCCC)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl 2-(prop-2-enoxycarbonylamino)octanoate?
The InChIKey is OWOJEMHREZNCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO4/c1-4-7-9-11-12-13-14-15-16-18-21-28-23(26)22(19-17-10-8-5-2)25-24(27)29-20-6-3/h6,22H,3-5,7-21H2,1-2H3,(H,25,27).
What are the key properties of dodecyl 2-(prop-2-enoxycarbonylamino)octanoate?
dodecyl 2-(prop-2-enoxycarbonylamino)octanoate has a molecular weight of 411.63 g/mol, XLogP of 6.70, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-(prop-2-enoxycarbonylamino)octanoate is sourced from PubChem (CID 91732520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).