propan-2-yl 4-[2-(2-hexoxyethoxy)ethoxy]butanoate

C17H34O5 — CID 121469801

IUPACpropan-2-yl 4-[2-(2-hexoxyethoxy)ethoxy]butanoate
SMILESCCCCCCOCCOCCOCCCC(=O)OC(C)C
InChIInChI=1S/C17H34O5/c1-4-5-6-7-10-19-12-14-21-15-13-20-11-8-9-17(18)22-16(2)3/h16H,4-15H2,1-3H3
InChIKeyURXRCGZXZMDQCI-UHFFFAOYSA-N
MW318.45 g/mol
LogP3.35
Rot. Bonds16

About propan-2-yl 4-[2-(2-hexoxyethoxy)ethoxy]butanoate

propan-2-yl 4-[2-(2-hexoxyethoxy)ethoxy]butanoate (PubChem CID 121469801) has the molecular formula C17H34O5 and a molecular weight of 318.45 g/mol. Its IUPAC name is propan-2-yl 4-[2-(2-hexoxyethoxy)ethoxy]butanoate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-(2-hexoxyethoxy)ethoxy]butanoate
PubChem CID121469801
Molecular FormulaC17H34O5
Molecular Weight318.45 g/mol
Exact Mass318.24
IUPAC Namepropan-2-yl 4-[2-(2-hexoxyethoxy)ethoxy]butanoate
SMILESCCCCCCOCCOCCOCCCC(=O)OC(C)C
InChIInChI=1S/C17H34O5/c1-4-5-6-7-10-19-12-14-21-15-13-20-11-8-9-17(18)22-16(2)3/h16H,4-15H2,1-3H3
InChIKeyURXRCGZXZMDQCI-UHFFFAOYSA-N
XLogP3.35
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 53.35
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

propan-2-yl 4-(2-dodecoxyethoxy)butanoate
CID 121469783
propan-2-yl 5-propoxypentanoate
CID 134561604
propan-2-yl 4-(2-ethoxyethoxy)butanoate
CID 121470224
octan-2-yl 4-[2-(2-decoxyethoxy)ethoxy]butanoate
CID 121469685
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
propan-2-yl undecanoate
CID 3016538
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
1-O-heptadecyl 5-O-propan-2-yl pentanedioate
CID 91705493
hexadecyl hexadecanoate;propan-2-yl hexadecanoate
CID 160751215

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-(2-hexoxyethoxy)ethoxy]butanoate?
The IUPAC name of propan-2-yl 4-[2-(2-hexoxyethoxy)ethoxy]butanoate (CID 121469801) is propan-2-yl 4-[2-(2-hexoxyethoxy)ethoxy]butanoate.
What is the SMILES notation for propan-2-yl 4-[2-(2-hexoxyethoxy)ethoxy]butanoate?
The canonical SMILES for propan-2-yl 4-[2-(2-hexoxyethoxy)ethoxy]butanoate is CCCCCCOCCOCCOCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-[2-(2-hexoxyethoxy)ethoxy]butanoate?
The InChIKey is URXRCGZXZMDQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O5/c1-4-5-6-7-10-19-12-14-21-15-13-20-11-8-9-17(18)22-16(2)3/h16H,4-15H2,1-3H3.
What are the key properties of propan-2-yl 4-[2-(2-hexoxyethoxy)ethoxy]butanoate?
propan-2-yl 4-[2-(2-hexoxyethoxy)ethoxy]butanoate has a molecular weight of 318.45 g/mol, XLogP of 3.35, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[2-(2-hexoxyethoxy)ethoxy]butanoate is sourced from PubChem (CID 121469801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).