4-aminohexyl prop-2-enoate

C9H17NO2 — CID 91140688

IUPAC4-aminohexyl prop-2-enoate
SMILESC=CC(=O)OCCCC(N)CC
InChIInChI=1S/C9H17NO2/c1-3-8(10)6-5-7-12-9(11)4-2/h4,8H,2-3,5-7,10H2,1H3
InChIKeyHMBAJRSQEGEACB-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.23
Rot. Bonds6

About 4-aminohexyl prop-2-enoate

4-aminohexyl prop-2-enoate (PubChem CID 91140688) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 4-aminohexyl prop-2-enoate.

Molecular Properties

Compound Name4-aminohexyl prop-2-enoate
PubChem CID91140688
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name4-aminohexyl prop-2-enoate
SMILESC=CC(=O)OCCCC(N)CC
InChIInChI=1S/C9H17NO2/c1-3-8(10)6-5-7-12-9(11)4-2/h4,8H,2-3,5-7,10H2,1H3
InChIKeyHMBAJRSQEGEACB-UHFFFAOYSA-N
XLogP1.23
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-methylhexyl prop-2-enoate
CID 58980362
4-sulfanylhexyl prop-2-enoate
CID 141236879
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
4-hydroxyoctyl prop-2-enoate
CID 142754995
4-(dimethylamino)pentyl prop-2-enoate
CID 159489055
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
decyl prop-2-enoate
CID 162172023
pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669

Frequently Asked Questions

What is the IUPAC name of 4-aminohexyl prop-2-enoate?
The IUPAC name of 4-aminohexyl prop-2-enoate (CID 91140688) is 4-aminohexyl prop-2-enoate.
What is the SMILES notation for 4-aminohexyl prop-2-enoate?
The canonical SMILES for 4-aminohexyl prop-2-enoate is C=CC(=O)OCCCC(N)CC.
What is the InChIKey of 4-aminohexyl prop-2-enoate?
The InChIKey is HMBAJRSQEGEACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-8(10)6-5-7-12-9(11)4-2/h4,8H,2-3,5-7,10H2,1H3.
What are the key properties of 4-aminohexyl prop-2-enoate?
4-aminohexyl prop-2-enoate has a molecular weight of 171.24 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminohexyl prop-2-enoate is sourced from PubChem (CID 91140688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).