methyl 4-heptoxybutanoate

C12H24O3 — CID 43378175

IUPACmethyl 4-heptoxybutanoate
SMILESCCCCCCCOCCCC(=O)OC
InChIInChI=1S/C12H24O3/c1-3-4-5-6-7-10-15-11-8-9-12(13)14-2/h3-11H2,1-2H3
InChIKeyFDBZQDVCRVEUGK-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.93
Rot. Bonds10

About methyl 4-heptoxybutanoate

methyl 4-heptoxybutanoate (PubChem CID 43378175) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is methyl 4-heptoxybutanoate.

Molecular Properties

Compound Namemethyl 4-heptoxybutanoate
PubChem CID43378175
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Namemethyl 4-heptoxybutanoate
SMILESCCCCCCCOCCCC(=O)OC
InChIInChI=1S/C12H24O3/c1-3-4-5-6-7-10-15-11-8-9-12(13)14-2/h3-11H2,1-2H3
InChIKeyFDBZQDVCRVEUGK-UHFFFAOYSA-N
XLogP2.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.93
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

methyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469998
methyl 4-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470261
methyl 3-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]propanoate
CID 139594409
methyl 6-propoxyhexanoate
CID 68704998
methyl tetradecanoate
CID 89052795
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
CID 159528754
CID 159528754
methyl heptanoate;dihydrochloride
CID 140971064
methyl nonanoate;hydrochloride
CID 141151355
methanol;methyl decanoate
CID 174459243

Frequently Asked Questions

What is the IUPAC name of methyl 4-heptoxybutanoate?
The IUPAC name of methyl 4-heptoxybutanoate (CID 43378175) is methyl 4-heptoxybutanoate.
What is the SMILES notation for methyl 4-heptoxybutanoate?
The canonical SMILES for methyl 4-heptoxybutanoate is CCCCCCCOCCCC(=O)OC.
What is the InChIKey of methyl 4-heptoxybutanoate?
The InChIKey is FDBZQDVCRVEUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-3-4-5-6-7-10-15-11-8-9-12(13)14-2/h3-11H2,1-2H3.
What are the key properties of methyl 4-heptoxybutanoate?
methyl 4-heptoxybutanoate has a molecular weight of 216.32 g/mol, XLogP of 2.93, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-heptoxybutanoate is sourced from PubChem (CID 43378175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).