hexyl 4-(propan-2-ylamino)butanoate

C13H27NO2 — CID 61301912

IUPAChexyl 4-(propan-2-ylamino)butanoate
SMILESCCCCCCOC(=O)CCCNC(C)C
InChIInChI=1S/C13H27NO2/c1-4-5-6-7-11-16-13(15)9-8-10-14-12(2)3/h12,14H,4-11H2,1-3H3
InChIKeyGAKOTLBTHPXYTE-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.89
Rot. Bonds10

About hexyl 4-(propan-2-ylamino)butanoate

hexyl 4-(propan-2-ylamino)butanoate (PubChem CID 61301912) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is hexyl 4-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Namehexyl 4-(propan-2-ylamino)butanoate
PubChem CID61301912
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Namehexyl 4-(propan-2-ylamino)butanoate
SMILESCCCCCCOC(=O)CCCNC(C)C
InChIInChI=1S/C13H27NO2/c1-4-5-6-7-11-16-13(15)9-8-10-14-12(2)3/h12,14H,4-11H2,1-3H3
InChIKeyGAKOTLBTHPXYTE-UHFFFAOYSA-N
XLogP2.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methylpentyl 4-(propan-2-ylamino)butanoate
CID 61304079
nonyl 4-(nonylamino)butanoate
CID 142432007
1-O-decyl 7-O-dodecyl heptanedioate
CID 91718463
nonacosyl tetradecanoate
CID 71598327
8-dodecanoyloxyoctyl dodecanoate
CID 141363934
undecyl tetracosanoate
CID 170848168
heptacosyl dotriacontanoate
CID 168953331
tetracosyl tetracontanoate
CID 168953173
6-O-heptyl 1-O-hexyl hexanedioate
CID 91714009
heptyl nonadecanoate
CID 159603611
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696

Frequently Asked Questions

What is the IUPAC name of hexyl 4-(propan-2-ylamino)butanoate?
The IUPAC name of hexyl 4-(propan-2-ylamino)butanoate (CID 61301912) is hexyl 4-(propan-2-ylamino)butanoate.
What is the SMILES notation for hexyl 4-(propan-2-ylamino)butanoate?
The canonical SMILES for hexyl 4-(propan-2-ylamino)butanoate is CCCCCCOC(=O)CCCNC(C)C.
What is the InChIKey of hexyl 4-(propan-2-ylamino)butanoate?
The InChIKey is GAKOTLBTHPXYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-4-5-6-7-11-16-13(15)9-8-10-14-12(2)3/h12,14H,4-11H2,1-3H3.
What are the key properties of hexyl 4-(propan-2-ylamino)butanoate?
hexyl 4-(propan-2-ylamino)butanoate has a molecular weight of 229.36 g/mol, XLogP of 2.89, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-(propan-2-ylamino)butanoate is sourced from PubChem (CID 61301912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).