ethane;methyl hexanoate

C9H20O2 — CID 159004993

IUPACethane;methyl hexanoate
SMILESCC.CCCCCC(=O)OC
InChIInChI=1S/C7H14O2.C2H6/c1-3-4-5-6-7(8)9-2;1-2/h3-6H2,1-2H3;1-2H3
InChIKeyJRUSPZCOVBAGEK-UHFFFAOYSA-N
MW160.26 g/mol
LogP2.77
Rot. Bonds4

About ethane;methyl hexanoate

ethane;methyl hexanoate (PubChem CID 159004993) has the molecular formula C9H20O2 and a molecular weight of 160.26 g/mol. Its IUPAC name is ethane;methyl hexanoate.

Molecular Properties

Compound Nameethane;methyl hexanoate
PubChem CID159004993
Molecular FormulaC9H20O2
Molecular Weight160.26 g/mol
Exact Mass160.15
IUPAC Nameethane;methyl hexanoate
SMILESCC.CCCCCC(=O)OC
InChIInChI=1S/C7H14O2.C2H6/c1-3-4-5-6-7(8)9-2;1-2/h3-6H2,1-2H3;1-2H3
InChIKeyJRUSPZCOVBAGEK-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 52.77
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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Related Compounds

methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355
methanol;methyl decanoate
CID 174459243
acetic acid;methyl hexanoate
CID 174781509
methyl 6-oxoundecanoate
CID 12920411
potassium;hydride;methyl octadecanoate
CID 175153010
methyl 8-oxotridecanoate
CID 14454473

Frequently Asked Questions

What is the IUPAC name of ethane;methyl hexanoate?
The IUPAC name of ethane;methyl hexanoate (CID 159004993) is ethane;methyl hexanoate.
What is the SMILES notation for ethane;methyl hexanoate?
The canonical SMILES for ethane;methyl hexanoate is CC.CCCCCC(=O)OC.
What is the InChIKey of ethane;methyl hexanoate?
The InChIKey is JRUSPZCOVBAGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.C2H6/c1-3-4-5-6-7(8)9-2;1-2/h3-6H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl hexanoate?
ethane;methyl hexanoate has a molecular weight of 160.26 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl hexanoate is sourced from PubChem (CID 159004993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).