heptyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate

C18H36O5 — CID 121470147

IUPACheptyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate
SMILESCCCCCCCOC(=O)CCCOCCOCCOC(C)C
InChIInChI=1S/C18H36O5/c1-4-5-6-7-8-12-23-18(19)10-9-11-20-13-14-21-15-16-22-17(2)3/h17H,4-16H2,1-3H3
InChIKeyQLFKLTBLPVOZJT-UHFFFAOYSA-N
MW332.48 g/mol
LogP3.74
Rot. Bonds17

About heptyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate

heptyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate (PubChem CID 121470147) has the molecular formula C18H36O5 and a molecular weight of 332.48 g/mol. Its IUPAC name is heptyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate.

Molecular Properties

Compound Nameheptyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate
PubChem CID121470147
Molecular FormulaC18H36O5
Molecular Weight332.48 g/mol
Exact Mass332.26
IUPAC Nameheptyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate
SMILESCCCCCCCOC(=O)CCCOCCOCCOC(C)C
InChIInChI=1S/C18H36O5/c1-4-5-6-7-8-12-23-18(19)10-9-11-20-13-14-21-15-16-22-17(2)3/h17H,4-16H2,1-3H3
InChIKeyQLFKLTBLPVOZJT-UHFFFAOYSA-N
XLogP3.74
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

octyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate
CID 121469565
dodecyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate
CID 121469697
propyl 4-(2-propan-2-yloxyethoxy)butanoate
CID 121469615
hexadecyl 4-(2-decoxyethoxy)butanoate
CID 121470350
octadecyl 4-[2-(2-undecoxyethoxy)ethoxy]butanoate
CID 121470527
dodecyl 4-(2-decoxyethoxy)butanoate
CID 121469874
hexyl 4-[2-(2-decoxyethoxy)ethoxy]butanoate
CID 121469809
hexyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470252
nonyl 4-(2-pentoxyethoxy)butanoate
CID 121470464
octadecyl 4-(2-heptoxyethoxy)butanoate
CID 121469384
decyl 4-(2-decoxyethoxy)butanoate
CID 121470374
hexadecyl 4-(2-dodecoxyethoxy)butanoate
CID 121469473

Frequently Asked Questions

What is the IUPAC name of heptyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate?
The IUPAC name of heptyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate (CID 121470147) is heptyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate.
What is the SMILES notation for heptyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate?
The canonical SMILES for heptyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate is CCCCCCCOC(=O)CCCOCCOCCOC(C)C.
What is the InChIKey of heptyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate?
The InChIKey is QLFKLTBLPVOZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O5/c1-4-5-6-7-8-12-23-18(19)10-9-11-20-13-14-21-15-16-22-17(2)3/h17H,4-16H2,1-3H3.
What are the key properties of heptyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate?
heptyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate has a molecular weight of 332.48 g/mol, XLogP of 3.74, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate is sourced from PubChem (CID 121470147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).