butyl 10-methylundecanoate

C16H32O2 — CID 123469590

IUPACbutyl 10-methylundecanoate
SMILESCCCCOC(=O)CCCCCCCCC(C)C
InChIInChI=1S/C16H32O2/c1-4-5-14-18-16(17)13-11-9-7-6-8-10-12-15(2)3/h15H,4-14H2,1-3H3
InChIKeyPNUBXRUCBJINGX-UHFFFAOYSA-N
MW256.43 g/mol
LogP5.11
Rot. Bonds12

About butyl 10-methylundecanoate

butyl 10-methylundecanoate (PubChem CID 123469590) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is butyl 10-methylundecanoate.

Molecular Properties

Compound Namebutyl 10-methylundecanoate
PubChem CID123469590
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Namebutyl 10-methylundecanoate
SMILESCCCCOC(=O)CCCCCCCCC(C)C
InChIInChI=1S/C16H32O2/c1-4-5-14-18-16(17)13-11-9-7-6-8-10-12-15(2)3/h15H,4-14H2,1-3H3
InChIKeyPNUBXRUCBJINGX-UHFFFAOYSA-N
XLogP5.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.43
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butyl 15-methylhexadecanoate
CID 91692813
9-methyldecyl decanoate
CID 139914420
36-methylheptatriacontyl dodecanoate
CID 170564142
decyl 16-methylheptadecanoate
CID 3024804
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487
nonyl 14-methylpentadecanoate
CID 139914382
octyl 13-methyltetradecanoate
CID 139914412
heptyl 9-methyldecanoate
CID 123447307
heptadecyl 15-methylhexadecanoate
CID 175500056
11-methyldodecyl heptanoate
CID 13109039
bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate
CID 158265833
9-methyldecyl tridecanoate
CID 139914424

Frequently Asked Questions

What is the IUPAC name of butyl 10-methylundecanoate?
The IUPAC name of butyl 10-methylundecanoate (CID 123469590) is butyl 10-methylundecanoate.
What is the SMILES notation for butyl 10-methylundecanoate?
The canonical SMILES for butyl 10-methylundecanoate is CCCCOC(=O)CCCCCCCCC(C)C.
What is the InChIKey of butyl 10-methylundecanoate?
The InChIKey is PNUBXRUCBJINGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-4-5-14-18-16(17)13-11-9-7-6-8-10-12-15(2)3/h15H,4-14H2,1-3H3.
What are the key properties of butyl 10-methylundecanoate?
butyl 10-methylundecanoate has a molecular weight of 256.43 g/mol, XLogP of 5.11, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 10-methylundecanoate is sourced from PubChem (CID 123469590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).