6-methylheptyl 3,5,5-trimethylhexanoate

C17H34O2 — CID 91667972

IUPAC6-methylheptyl 3,5,5-trimethylhexanoate
SMILESCC(C)CCCCCOC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C17H34O2/c1-14(2)10-8-7-9-11-19-16(18)12-15(3)13-17(4,5)6/h14-15H,7-13H2,1-6H3
InChIKeyBRORPGSJXSLXKN-UHFFFAOYSA-N
MW270.46 g/mol
LogP5.21
Rot. Bonds9

About 6-methylheptyl 3,5,5-trimethylhexanoate

6-methylheptyl 3,5,5-trimethylhexanoate (PubChem CID 91667972) has the molecular formula C17H34O2 and a molecular weight of 270.46 g/mol. Its IUPAC name is 6-methylheptyl 3,5,5-trimethylhexanoate.

Molecular Properties

Compound Name6-methylheptyl 3,5,5-trimethylhexanoate
PubChem CID91667972
Molecular FormulaC17H34O2
Molecular Weight270.46 g/mol
Exact Mass270.26
IUPAC Name6-methylheptyl 3,5,5-trimethylhexanoate
SMILESCC(C)CCCCCOC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C17H34O2/c1-14(2)10-8-7-9-11-19-16(18)12-15(3)13-17(4,5)6/h14-15H,7-13H2,1-6H3
InChIKeyBRORPGSJXSLXKN-UHFFFAOYSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.46
LogP ≤ 55.21
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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Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl 3,5,5-trimethylhexanoate?
The IUPAC name of 6-methylheptyl 3,5,5-trimethylhexanoate (CID 91667972) is 6-methylheptyl 3,5,5-trimethylhexanoate.
What is the SMILES notation for 6-methylheptyl 3,5,5-trimethylhexanoate?
The canonical SMILES for 6-methylheptyl 3,5,5-trimethylhexanoate is CC(C)CCCCCOC(=O)CC(C)CC(C)(C)C.
What is the InChIKey of 6-methylheptyl 3,5,5-trimethylhexanoate?
The InChIKey is BRORPGSJXSLXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2/c1-14(2)10-8-7-9-11-19-16(18)12-15(3)13-17(4,5)6/h14-15H,7-13H2,1-6H3.
What are the key properties of 6-methylheptyl 3,5,5-trimethylhexanoate?
6-methylheptyl 3,5,5-trimethylhexanoate has a molecular weight of 270.46 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl 3,5,5-trimethylhexanoate is sourced from PubChem (CID 91667972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).