octan-2-yl 4-(2-nonoxyethoxy)butanoate

C23H46O4 — CID 121469741

IUPACoctan-2-yl 4-(2-nonoxyethoxy)butanoate
SMILESCCCCCCCCCOCCOCCCC(=O)OC(C)CCCCCC
InChIInChI=1S/C23H46O4/c1-4-6-8-10-11-12-14-18-25-20-21-26-19-15-17-23(24)27-22(3)16-13-9-7-5-2/h22H,4-21H2,1-3H3
InChIKeyBTYNXGPUWGKSPD-UHFFFAOYSA-N
MW386.62 g/mol
LogP6.45
Rot. Bonds21

About octan-2-yl 4-(2-nonoxyethoxy)butanoate

octan-2-yl 4-(2-nonoxyethoxy)butanoate (PubChem CID 121469741) has the molecular formula C23H46O4 and a molecular weight of 386.62 g/mol. Its IUPAC name is octan-2-yl 4-(2-nonoxyethoxy)butanoate.

Molecular Properties

Compound Nameoctan-2-yl 4-(2-nonoxyethoxy)butanoate
PubChem CID121469741
Molecular FormulaC23H46O4
Molecular Weight386.62 g/mol
Exact Mass386.34
IUPAC Nameoctan-2-yl 4-(2-nonoxyethoxy)butanoate
SMILESCCCCCCCCCOCCOCCCC(=O)OC(C)CCCCCC
InChIInChI=1S/C23H46O4/c1-4-6-8-10-11-12-14-18-25-20-21-26-19-15-17-23(24)27-22(3)16-13-9-7-5-2/h22H,4-21H2,1-3H3
InChIKeyBTYNXGPUWGKSPD-UHFFFAOYSA-N
XLogP6.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze octan-2-yl 4-(2-nonoxyethoxy)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

heptan-2-yl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470189
heptan-2-yl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate
CID 121470234
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 octan-2-yl 4-(2-nonoxyethoxy)butanoate?
The IUPAC name of octan-2-yl 4-(2-nonoxyethoxy)butanoate (CID 121469741) is octan-2-yl 4-(2-nonoxyethoxy)butanoate.
What is the SMILES notation for octan-2-yl 4-(2-nonoxyethoxy)butanoate?
The canonical SMILES for octan-2-yl 4-(2-nonoxyethoxy)butanoate is CCCCCCCCCOCCOCCCC(=O)OC(C)CCCCCC.
What is the InChIKey of octan-2-yl 4-(2-nonoxyethoxy)butanoate?
The InChIKey is BTYNXGPUWGKSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O4/c1-4-6-8-10-11-12-14-18-25-20-21-26-19-15-17-23(24)27-22(3)16-13-9-7-5-2/h22H,4-21H2,1-3H3.
What are the key properties of octan-2-yl 4-(2-nonoxyethoxy)butanoate?
octan-2-yl 4-(2-nonoxyethoxy)butanoate has a molecular weight of 386.62 g/mol, XLogP of 6.45, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 4-(2-nonoxyethoxy)butanoate is sourced from PubChem (CID 121469741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).