hexan-3-yl formate

C7H14O2 — CID 54131588

IUPAChexan-3-yl formate
SMILESCCCC(CC)OC=O
InChIInChI=1S/C7H14O2/c1-3-5-7(4-2)9-6-8/h6-7H,3-5H2,1-2H3
InChIKeyYNOKGTVZHVEGIF-UHFFFAOYSA-N
MW130.19 g/mol
LogP1.74
Rot. Bonds5

About hexan-3-yl formate

hexan-3-yl formate (PubChem CID 54131588) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is hexan-3-yl formate.

Molecular Properties

Compound Namehexan-3-yl formate
PubChem CID54131588
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Namehexan-3-yl formate
SMILESCCCC(CC)OC=O
InChIInChI=1S/C7H14O2/c1-3-5-7(4-2)9-6-8/h6-7H,3-5H2,1-2H3
InChIKeyYNOKGTVZHVEGIF-UHFFFAOYSA-N
XLogP1.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexan-3-yl formate?
The IUPAC name of hexan-3-yl formate (CID 54131588) is hexan-3-yl formate.
What is the SMILES notation for hexan-3-yl formate?
The canonical SMILES for hexan-3-yl formate is CCCC(CC)OC=O.
What is the InChIKey of hexan-3-yl formate?
The InChIKey is YNOKGTVZHVEGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-3-5-7(4-2)9-6-8/h6-7H,3-5H2,1-2H3.
What are the key properties of hexan-3-yl formate?
hexan-3-yl formate has a molecular weight of 130.19 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-3-yl formate is sourced from PubChem (CID 54131588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).