heptan-2-yl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate

C22H44O5 — CID 121470234

IUPACheptan-2-yl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate
SMILESCCCCCCCOCCOCCOCCCC(=O)OC(C)CCCCC
InChIInChI=1S/C22H44O5/c1-4-6-8-9-11-15-24-17-19-26-20-18-25-16-12-14-22(23)27-21(3)13-10-7-5-2/h21H,4-20H2,1-3H3
InChIKeyGPBCIZFHHPJADQ-UHFFFAOYSA-N
MW388.59 g/mol
LogP5.30
Rot. Bonds21

About heptan-2-yl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate

heptan-2-yl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate (PubChem CID 121470234) has the molecular formula C22H44O5 and a molecular weight of 388.59 g/mol. Its IUPAC name is heptan-2-yl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate.

Molecular Properties

Compound Nameheptan-2-yl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate
PubChem CID121470234
Molecular FormulaC22H44O5
Molecular Weight388.59 g/mol
Exact Mass388.32
IUPAC Nameheptan-2-yl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate
SMILESCCCCCCCOCCOCCOCCCC(=O)OC(C)CCCCC
InChIInChI=1S/C22H44O5/c1-4-6-8-9-11-15-24-17-19-26-20-18-25-16-12-14-22(23)27-21(3)13-10-7-5-2/h21H,4-20H2,1-3H3
InChIKeyGPBCIZFHHPJADQ-UHFFFAOYSA-N
XLogP5.30
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 55.30
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

heptan-2-yl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470189
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
octan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate
CID 121469926
dioctan-2-yl pentanedioate
CID 71404705
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
heptadecan-2-yl tetradecanoate
CID 54293612
octatriacontan-2-yl dodecanoate
CID 174214599
propan-2-yl 4-(2-dodecoxyethoxy)butanoate
CID 121469783

Frequently Asked Questions

What is the IUPAC name of heptan-2-yl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate?
The IUPAC name of heptan-2-yl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate (CID 121470234) is heptan-2-yl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate.
What is the SMILES notation for heptan-2-yl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate?
The canonical SMILES for heptan-2-yl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate is CCCCCCCOCCOCCOCCCC(=O)OC(C)CCCCC.
What is the InChIKey of heptan-2-yl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate?
The InChIKey is GPBCIZFHHPJADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O5/c1-4-6-8-9-11-15-24-17-19-26-20-18-25-16-12-14-22(23)27-21(3)13-10-7-5-2/h21H,4-20H2,1-3H3.
What are the key properties of heptan-2-yl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate?
heptan-2-yl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate has a molecular weight of 388.59 g/mol, XLogP of 5.30, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-2-yl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate is sourced from PubChem (CID 121470234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).