ethyl 2-methylheptanoate

C10H20O2 — CID 3015916

IUPACethyl 2-methylheptanoate
SMILESCCCCCC(C)C(=O)OCC
InChIInChI=1S/C10H20O2/c1-4-6-7-8-9(3)10(11)12-5-2/h9H,4-8H2,1-3H3
InChIKeyGGJCZSUQNJRNNU-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.77
Rot. Bonds6

About ethyl 2-methylheptanoate

ethyl 2-methylheptanoate (PubChem CID 3015916) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is ethyl 2-methylheptanoate.

Molecular Properties

Compound Nameethyl 2-methylheptanoate
PubChem CID3015916
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Nameethyl 2-methylheptanoate
SMILESCCCCCC(C)C(=O)OCC
InChIInChI=1S/C10H20O2/c1-4-6-7-8-9(3)10(11)12-5-2/h9H,4-8H2,1-3H3
InChIKeyGGJCZSUQNJRNNU-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
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

Ethyl Dodecanoate
CID 7800
Ethyl Heptanoate
CID 7797
Hexyl Octanoate
CID 14228
Ethyl cyclohexanoate
CID 18686
Ethyl octanoate
CID 7799
Ethyl Nonanoate
CID 31251
Ethyl caprate
CID 8048
Butyl heptanoate
CID 21596
Isobutyl hexanoate
CID 7775
3-Methylbutyl octanoate
CID 16255
Isoamyl hexanoate
CID 16617
Ethyl cyclohexane propionate
CID 61466

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylheptanoate?
The IUPAC name of ethyl 2-methylheptanoate (CID 3015916) is ethyl 2-methylheptanoate.
What is the SMILES notation for ethyl 2-methylheptanoate?
The canonical SMILES for ethyl 2-methylheptanoate is CCCCCC(C)C(=O)OCC.
What is the InChIKey of ethyl 2-methylheptanoate?
The InChIKey is GGJCZSUQNJRNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-4-6-7-8-9(3)10(11)12-5-2/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 2-methylheptanoate?
ethyl 2-methylheptanoate has a molecular weight of 172.27 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylheptanoate is sourced from PubChem (CID 3015916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).