3,4,5-trimethylhexyl formate

C10H20O2 — CID 87470323

IUPAC3,4,5-trimethylhexyl formate
SMILESCC(C)C(C)C(C)CCOC=O
InChIInChI=1S/C10H20O2/c1-8(2)10(4)9(3)5-6-12-7-11/h7-10H,5-6H2,1-4H3
InChIKeyBLYDRMCOQQZMON-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.48
Rot. Bonds6

About 3,4,5-trimethylhexyl formate

3,4,5-trimethylhexyl formate (PubChem CID 87470323) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 3,4,5-trimethylhexyl formate.

Molecular Properties

Compound Name3,4,5-trimethylhexyl formate
PubChem CID87470323
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name3,4,5-trimethylhexyl formate
SMILESCC(C)C(C)C(C)CCOC=O
InChIInChI=1S/C10H20O2/c1-8(2)10(4)9(3)5-6-12-7-11/h7-10H,5-6H2,1-4H3
InChIKeyBLYDRMCOQQZMON-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethylhexyl formate?
The IUPAC name of 3,4,5-trimethylhexyl formate (CID 87470323) is 3,4,5-trimethylhexyl formate.
What is the SMILES notation for 3,4,5-trimethylhexyl formate?
The canonical SMILES for 3,4,5-trimethylhexyl formate is CC(C)C(C)C(C)CCOC=O.
What is the InChIKey of 3,4,5-trimethylhexyl formate?
The InChIKey is BLYDRMCOQQZMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-8(2)10(4)9(3)5-6-12-7-11/h7-10H,5-6H2,1-4H3.
What are the key properties of 3,4,5-trimethylhexyl formate?
3,4,5-trimethylhexyl formate has a molecular weight of 172.27 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethylhexyl formate is sourced from PubChem (CID 87470323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).