(octan-2-ylideneamino) hexanoate

C14H27NO2 — CID 142734724

IUPAC(octan-2-ylideneamino) hexanoate
SMILESCCCCCCC(C)=NOC(=O)CCCCC
InChIInChI=1S/C14H27NO2/c1-4-6-8-10-11-13(3)15-17-14(16)12-9-7-5-2/h4-12H2,1-3H3
InChIKeyCHKQCUFQZUWXNR-UHFFFAOYSA-N
MW241.37 g/mol
LogP4.46
Rot. Bonds10

About (octan-2-ylideneamino) hexanoate

(octan-2-ylideneamino) hexanoate (PubChem CID 142734724) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is (octan-2-ylideneamino) hexanoate.

Molecular Properties

Compound Name(octan-2-ylideneamino) hexanoate
PubChem CID142734724
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name(octan-2-ylideneamino) hexanoate
SMILESCCCCCCC(C)=NOC(=O)CCCCC
InChIInChI=1S/C14H27NO2/c1-4-6-8-10-11-13(3)15-17-14(16)12-9-7-5-2/h4-12H2,1-3H3
InChIKeyCHKQCUFQZUWXNR-UHFFFAOYSA-N
XLogP4.46
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-nonan-2-ylideneamino] acetate
CID 87079098
[bis(dimethylamino)methylideneamino] dodecanoate
CID 141191449
(ethylideneamino) tetradecanoate
CID 57011999
alumane;tetradecanoyl tetradecanoate;zinc
CID 173056587
butanoyl octaneperoxoate
CID 155389347
ditetradecanoyl hexanedioate
CID 175560209
pentadecanoyl hexadecanoate
CID 87499774
heptanoyl octaneperoxoate
CID 142686679
heptadecanoyl heptadecaneperoxoate
CID 53438513
henicosanoyl docosanoate
CID 175302110
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185

Frequently Asked Questions

What is the IUPAC name of (octan-2-ylideneamino) hexanoate?
The IUPAC name of (octan-2-ylideneamino) hexanoate (CID 142734724) is (octan-2-ylideneamino) hexanoate.
What is the SMILES notation for (octan-2-ylideneamino) hexanoate?
The canonical SMILES for (octan-2-ylideneamino) hexanoate is CCCCCCC(C)=NOC(=O)CCCCC.
What is the InChIKey of (octan-2-ylideneamino) hexanoate?
The InChIKey is CHKQCUFQZUWXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-4-6-8-10-11-13(3)15-17-14(16)12-9-7-5-2/h4-12H2,1-3H3.
What are the key properties of (octan-2-ylideneamino) hexanoate?
(octan-2-ylideneamino) hexanoate has a molecular weight of 241.37 g/mol, XLogP of 4.46, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (octan-2-ylideneamino) hexanoate is sourced from PubChem (CID 142734724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).