3-ethylheptyl formate

C10H20O2 — CID 174415857

IUPAC3-ethylheptyl formate
SMILESCCCCC(CC)CCOC=O
InChIInChI=1S/C10H20O2/c1-3-5-6-10(4-2)7-8-12-9-11/h9-10H,3-8H2,1-2H3
InChIKeyZQBIJKVGHFUMQI-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.77
Rot. Bonds8

About 3-ethylheptyl formate

3-ethylheptyl formate (PubChem CID 174415857) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 3-ethylheptyl formate.

Molecular Properties

Compound Name3-ethylheptyl formate
PubChem CID174415857
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name3-ethylheptyl formate
SMILESCCCCC(CC)CCOC=O
InChIInChI=1S/C10H20O2/c1-3-5-6-10(4-2)7-8-12-9-11/h9-10H,3-8H2,1-2H3
InChIKeyZQBIJKVGHFUMQI-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.77
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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Related Compounds

4-hydroxyoctyl formate
CID 134918328
potassium;hydride;pentyl formate
CID 173073840
hexacosyl formate
CID 87446465
2-ethylpentyl formate
CID 19982810
5-ethylnonane;5-propylnonane
CID 157441807
decyl formate;hydrochloride
CID 174405844
CID 162323226
CID 162323226
(3R)-3-ethyl-1-methoxynonane
CID 118890071
(5-formyloxy-3-methylpentyl) formate
CID 91318391
N,2-diethylhexan-1-amine
CID 14272988
magnesium;2-ethyl-N-(2-ethylhexyl)hexan-1-amine;dichloride
CID 174776336
bis(3-ethyldecoxy)-oxophosphanium
CID 175430698

Frequently Asked Questions

What is the IUPAC name of 3-ethylheptyl formate?
The IUPAC name of 3-ethylheptyl formate (CID 174415857) is 3-ethylheptyl formate.
What is the SMILES notation for 3-ethylheptyl formate?
The canonical SMILES for 3-ethylheptyl formate is CCCCC(CC)CCOC=O.
What is the InChIKey of 3-ethylheptyl formate?
The InChIKey is ZQBIJKVGHFUMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-3-5-6-10(4-2)7-8-12-9-11/h9-10H,3-8H2,1-2H3.
What are the key properties of 3-ethylheptyl formate?
3-ethylheptyl formate has a molecular weight of 172.27 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylheptyl formate is sourced from PubChem (CID 174415857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).