6-methylheptan-2-yl 4-ethoxybutanoate

C14H28O3 — CID 134561656

IUPAC6-methylheptan-2-yl 4-ethoxybutanoate
SMILESCCOCCCC(=O)OC(C)CCCC(C)C
InChIInChI=1S/C14H28O3/c1-5-16-11-7-10-14(15)17-13(4)9-6-8-12(2)3/h12-13H,5-11H2,1-4H3
InChIKeyIVKOTZYJBPGZJJ-UHFFFAOYSA-N
MW244.37 g/mol
LogP3.56
Rot. Bonds10

About 6-methylheptan-2-yl 4-ethoxybutanoate

6-methylheptan-2-yl 4-ethoxybutanoate (PubChem CID 134561656) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is 6-methylheptan-2-yl 4-ethoxybutanoate.

Molecular Properties

Compound Name6-methylheptan-2-yl 4-ethoxybutanoate
PubChem CID134561656
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Name6-methylheptan-2-yl 4-ethoxybutanoate
SMILESCCOCCCC(=O)OC(C)CCCC(C)C
InChIInChI=1S/C14H28O3/c1-5-16-11-7-10-14(15)17-13(4)9-6-8-12(2)3/h12-13H,5-11H2,1-4H3
InChIKeyIVKOTZYJBPGZJJ-UHFFFAOYSA-N
XLogP3.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methylheptan-2-yl 5-propoxypentanoate
CID 134561735
octan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate
CID 121469926
heptan-2-yl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470189
heptan-2-yl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate
CID 121470234
octan-2-yl 4-(2-nonoxyethoxy)butanoate
CID 121469741
heptan-2-yl 4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469872
octan-2-yl 4-[2-(2-decoxyethoxy)ethoxy]butanoate
CID 121469685
propan-2-yl 4-(2-ethoxyethoxy)butanoate
CID 121470224
1-O-(6-methylheptan-2-yl) 5-O-(2-methylhexan-3-yl) pentanedioate
CID 91706101
5-O-(5-methylhexan-2-yl) 1-O-propyl pentanedioate
CID 91708312
5-O-heptan-2-yl 1-O-(4-methylpentyl) pentanedioate
CID 91706913
4-O-(6-methylheptan-2-yl) 1-O-octadecyl butanedioate
CID 91710544

Frequently Asked Questions

What is the IUPAC name of 6-methylheptan-2-yl 4-ethoxybutanoate?
The IUPAC name of 6-methylheptan-2-yl 4-ethoxybutanoate (CID 134561656) is 6-methylheptan-2-yl 4-ethoxybutanoate.
What is the SMILES notation for 6-methylheptan-2-yl 4-ethoxybutanoate?
The canonical SMILES for 6-methylheptan-2-yl 4-ethoxybutanoate is CCOCCCC(=O)OC(C)CCCC(C)C.
What is the InChIKey of 6-methylheptan-2-yl 4-ethoxybutanoate?
The InChIKey is IVKOTZYJBPGZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3/c1-5-16-11-7-10-14(15)17-13(4)9-6-8-12(2)3/h12-13H,5-11H2,1-4H3.
What are the key properties of 6-methylheptan-2-yl 4-ethoxybutanoate?
6-methylheptan-2-yl 4-ethoxybutanoate has a molecular weight of 244.37 g/mol, XLogP of 3.56, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptan-2-yl 4-ethoxybutanoate is sourced from PubChem (CID 134561656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).