ethyl formate;heptane

C10H22O2 — CID 159019275

IUPACethyl formate;heptane
SMILESCCCCCCC.CCOC=O
InChIInChI=1S/C7H16.C3H6O2/c1-3-5-7-6-4-2;1-2-5-3-4/h3-7H2,1-2H3;3H,2H2,1H3
InChIKeyJTMGAGTXXIEMNQ-UHFFFAOYSA-N
MW174.28 g/mol
LogP3.16
Rot. Bonds6

About ethyl formate;heptane

ethyl formate;heptane (PubChem CID 159019275) has the molecular formula C10H22O2 and a molecular weight of 174.28 g/mol. Its IUPAC name is ethyl formate;heptane.

Molecular Properties

Compound Nameethyl formate;heptane
PubChem CID159019275
Molecular FormulaC10H22O2
Molecular Weight174.28 g/mol
Exact Mass174.16
IUPAC Nameethyl formate;heptane
SMILESCCCCCCC.CCOC=O
InChIInChI=1S/C7H16.C3H6O2/c1-3-5-7-6-4-2;1-2-5-3-4/h3-7H2,1-2H3;3H,2H2,1H3
InChIKeyJTMGAGTXXIEMNQ-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.28
LogP ≤ 53.16
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

benzene;ethyl formate;hexane
CID 174516093
lithium;ethyl formate;hydroxide
CID 174914217
hexacosyl formate
CID 87446465
ethyl formate;methanol
CID 87496134
calcium;ethyl formate;dichloride
CID 174827324
decyl formate;hydrochloride
CID 174405844
CID 162323226
CID 162323226
methyl formate;octane;hydrochloride
CID 174875617
ethyl formate;propa-1,2-diene
CID 174771655
ethyl formate;trifluoroborane
CID 88614500
acetic acid;ethyl formate;hexan-2-one
CID 174494414
potassium;hydride;pentyl formate
CID 173073840

Frequently Asked Questions

What is the IUPAC name of ethyl formate;heptane?
The IUPAC name of ethyl formate;heptane (CID 159019275) is ethyl formate;heptane.
What is the SMILES notation for ethyl formate;heptane?
The canonical SMILES for ethyl formate;heptane is CCCCCCC.CCOC=O.
What is the InChIKey of ethyl formate;heptane?
The InChIKey is JTMGAGTXXIEMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16.C3H6O2/c1-3-5-7-6-4-2;1-2-5-3-4/h3-7H2,1-2H3;3H,2H2,1H3.
What are the key properties of ethyl formate;heptane?
ethyl formate;heptane has a molecular weight of 174.28 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;heptane is sourced from PubChem (CID 159019275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).