(1-amino-6-methylheptyl) pentanoate

C13H27NO2 — CID 174993094

IUPAC(1-amino-6-methylheptyl) pentanoate
SMILESCCCCC(=O)OC(N)CCCCC(C)C
InChIInChI=1S/C13H27NO2/c1-4-5-10-13(15)16-12(14)9-7-6-8-11(2)3/h11-12H,4-10,14H2,1-3H3
InChIKeyLSFLPMUQRUJQTN-UHFFFAOYSA-N
MW229.36 g/mol
LogP3.22
Rot. Bonds9

About (1-amino-6-methylheptyl) pentanoate

(1-amino-6-methylheptyl) pentanoate (PubChem CID 174993094) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is (1-amino-6-methylheptyl) pentanoate.

Molecular Properties

Compound Name(1-amino-6-methylheptyl) pentanoate
PubChem CID174993094
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name(1-amino-6-methylheptyl) pentanoate
SMILESCCCCC(=O)OC(N)CCCCC(C)C
InChIInChI=1S/C13H27NO2/c1-4-5-10-13(15)16-12(14)9-7-6-8-11(2)3/h11-12H,4-10,14H2,1-3H3
InChIKeyLSFLPMUQRUJQTN-UHFFFAOYSA-N
XLogP3.22
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 53.22
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'}

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Related Compounds

sodium;1,6-diaminohexyl icosanoate;hydride
CID 174649698
14-methylpentadecyl pentanoate
CID 157275601
17-methyloctadecyl pentanoate
CID 162024314
16-methylheptadecyl pentanoate
CID 54533139
icosan-9-yl 8-methylnonanoate
CID 141252273
heptadecan-9-yl 9-methyldecanoate
CID 168796199
1,3-diaminopropyl icosanoate
CID 87547783
1-(8-methylnonanoyloxy)butyl 8-methylnonanoate
CID 152618538
[(2R)-3-heptadecanoyloxy-2-(11-methyldodecanoyloxy)propyl] 18-methylnonadecanoate
CID 131771849
[(2R)-1-(13-methyltetradecanoyloxy)-3-tetradecanoyloxypropan-2-yl] 14-methylpentadecanoate
CID 131810122
[(2R)-2-decanoyloxy-3-docosanoyloxypropyl] 22-methyltricosanoate
CID 131775850
[(2S)-2-decanoyloxy-3-dodecanoyloxypropyl] 22-methyltricosanoate
CID 131803114

Frequently Asked Questions

What is the IUPAC name of (1-amino-6-methylheptyl) pentanoate?
The IUPAC name of (1-amino-6-methylheptyl) pentanoate (CID 174993094) is (1-amino-6-methylheptyl) pentanoate.
What is the SMILES notation for (1-amino-6-methylheptyl) pentanoate?
The canonical SMILES for (1-amino-6-methylheptyl) pentanoate is CCCCC(=O)OC(N)CCCCC(C)C.
What is the InChIKey of (1-amino-6-methylheptyl) pentanoate?
The InChIKey is LSFLPMUQRUJQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-4-5-10-13(15)16-12(14)9-7-6-8-11(2)3/h11-12H,4-10,14H2,1-3H3.
What are the key properties of (1-amino-6-methylheptyl) pentanoate?
(1-amino-6-methylheptyl) pentanoate has a molecular weight of 229.36 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-6-methylheptyl) pentanoate is sourced from PubChem (CID 174993094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).