1-(propan-2-ylamino)octyl prop-2-enoate

C14H27NO2 — CID 23460629

IUPAC1-(propan-2-ylamino)octyl prop-2-enoate
SMILESC=CC(=O)OC(CCCCCCC)NC(C)C
InChIInChI=1S/C14H27NO2/c1-5-7-8-9-10-11-13(15-12(3)4)17-14(16)6-2/h6,12-13,15H,2,5,7-11H2,1,3-4H3
InChIKeyDWMAVZRINBMCTI-UHFFFAOYSA-N
MW241.37 g/mol
LogP3.40
Rot. Bonds10

About 1-(propan-2-ylamino)octyl prop-2-enoate

1-(propan-2-ylamino)octyl prop-2-enoate (PubChem CID 23460629) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is 1-(propan-2-ylamino)octyl prop-2-enoate.

Molecular Properties

Compound Name1-(propan-2-ylamino)octyl prop-2-enoate
PubChem CID23460629
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name1-(propan-2-ylamino)octyl prop-2-enoate
SMILESC=CC(=O)OC(CCCCCCC)NC(C)C
InChIInChI=1S/C14H27NO2/c1-5-7-8-9-10-11-13(15-12(3)4)17-14(16)6-2/h6,12-13,15H,2,5,7-11H2,1,3-4H3
InChIKeyDWMAVZRINBMCTI-UHFFFAOYSA-N
XLogP3.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

heptadecan-8-yl prop-2-enoate
CID 121420657
1-prop-2-enoyloxyheptyl prop-2-enoate
CID 54470865
octadecan-6-yl prop-2-enoate
CID 91523695
1-prop-2-enoyloxydocosyl prop-2-enoate
CID 168863323
tridecan-5-yl prop-2-enoate
CID 141073146
1-hydroxyoctyl prop-2-enoate
CID 22340227
pentadecan-4-yl prop-2-enoate
CID 543287
1-iodotridecyl prop-2-enoate
CID 90218413
dodecan-3-yl prop-2-enoate
CID 543279
[(3S)-octan-3-yl] prop-2-enoate
CID 93001261
nonadec-1-en-4-yl prop-2-enoate
CID 11393552
1-(dimethylamino)decyl prop-2-enoate
CID 88815695

Frequently Asked Questions

What is the IUPAC name of 1-(propan-2-ylamino)octyl prop-2-enoate?
The IUPAC name of 1-(propan-2-ylamino)octyl prop-2-enoate (CID 23460629) is 1-(propan-2-ylamino)octyl prop-2-enoate.
What is the SMILES notation for 1-(propan-2-ylamino)octyl prop-2-enoate?
The canonical SMILES for 1-(propan-2-ylamino)octyl prop-2-enoate is C=CC(=O)OC(CCCCCCC)NC(C)C.
What is the InChIKey of 1-(propan-2-ylamino)octyl prop-2-enoate?
The InChIKey is DWMAVZRINBMCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-5-7-8-9-10-11-13(15-12(3)4)17-14(16)6-2/h6,12-13,15H,2,5,7-11H2,1,3-4H3.
What are the key properties of 1-(propan-2-ylamino)octyl prop-2-enoate?
1-(propan-2-ylamino)octyl prop-2-enoate has a molecular weight of 241.37 g/mol, XLogP of 3.40, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propan-2-ylamino)octyl prop-2-enoate is sourced from PubChem (CID 23460629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).