3-methylbutyl (E)-undec-6-enoate

C16H30O2 — CID 6437805

IUPAC3-methylbutyl (E)-undec-6-enoate
SMILESCCCC/C=C/CCCCC(=O)OCCC(C)C
InChIInChI=1S/C16H30O2/c1-4-5-6-7-8-9-10-11-12-16(17)18-14-13-15(2)3/h7-8,15H,4-6,9-14H2,1-3H3/b8-7+
InChIKeyYAPZGQNSTVDGJX-BQYQJAHWSA-N
MW254.41 g/mol
LogP4.88
Rot. Bonds11

About 3-methylbutyl (E)-undec-6-enoate

3-methylbutyl (E)-undec-6-enoate (PubChem CID 6437805) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 3-methylbutyl (E)-undec-6-enoate.

Molecular Properties

Compound Name3-methylbutyl (E)-undec-6-enoate
PubChem CID6437805
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name3-methylbutyl (E)-undec-6-enoate
SMILESCCCC/C=C/CCCCC(=O)OCCC(C)C
InChIInChI=1S/C16H30O2/c1-4-5-6-7-8-9-10-11-12-16(17)18-14-13-15(2)3/h7-8,15H,4-6,9-14H2,1-3H3/b8-7+
InChIKeyYAPZGQNSTVDGJX-BQYQJAHWSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl (E)-undec-6-enoate?
The IUPAC name of 3-methylbutyl (E)-undec-6-enoate (CID 6437805) is 3-methylbutyl (E)-undec-6-enoate.
What is the SMILES notation for 3-methylbutyl (E)-undec-6-enoate?
The canonical SMILES for 3-methylbutyl (E)-undec-6-enoate is CCCC/C=C/CCCCC(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl (E)-undec-6-enoate?
The InChIKey is YAPZGQNSTVDGJX-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H30O2/c1-4-5-6-7-8-9-10-11-12-16(17)18-14-13-15(2)3/h7-8,15H,4-6,9-14H2,1-3H3/b8-7+.
What are the key properties of 3-methylbutyl (E)-undec-6-enoate?
3-methylbutyl (E)-undec-6-enoate has a molecular weight of 254.41 g/mol, XLogP of 4.88, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl (E)-undec-6-enoate is sourced from PubChem (CID 6437805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).