8-methylnonyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate

C31H62O6 — CID 121469817

IUPAC8-methylnonyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
SMILESCCCCCCCCCCCOCCOCCOCCOCCCC(=O)OCCCCCCCC(C)C
InChIInChI=1S/C31H62O6/c1-4-5-6-7-8-9-10-13-16-21-33-24-26-35-28-29-36-27-25-34-22-18-20-31(32)37-23-17-14-11-12-15-19-30(2)3/h30H,4-29H2,1-3H3
InChIKeyYOPVHKOVEVZJGP-UHFFFAOYSA-N
MW530.83 g/mol
LogP7.90
Rot. Bonds31

About 8-methylnonyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate

8-methylnonyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate (PubChem CID 121469817) has the molecular formula C31H62O6 and a molecular weight of 530.83 g/mol. Its IUPAC name is 8-methylnonyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate.

Molecular Properties

Compound Name8-methylnonyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
PubChem CID121469817
Molecular FormulaC31H62O6
Molecular Weight530.83 g/mol
Exact Mass530.45
IUPAC Name8-methylnonyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
SMILESCCCCCCCCCCCOCCOCCOCCOCCCC(=O)OCCCCCCCC(C)C
InChIInChI=1S/C31H62O6/c1-4-5-6-7-8-9-10-13-16-21-33-24-26-35-28-29-36-27-25-34-22-18-20-31(32)37-23-17-14-11-12-15-19-30(2)3/h30H,4-29H2,1-3H3
InChIKeyYOPVHKOVEVZJGP-UHFFFAOYSA-N
XLogP7.90
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.83
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

16-methylheptadecyl 4-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470253
7-methyloctyl 4-(2-undecoxyethoxy)butanoate
CID 140909659
7-methyloctyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
CID 140909661
tetradecyl 4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]butanoate
CID 121469489
tetradecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
CID 121470060
hexadecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
CID 121470078
7-methyloctyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
CID 140909665
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487
nonyl 14-methylpentadecanoate
CID 139914382
octyl 13-methyltetradecanoate
CID 139914412
heptyl 9-methyldecanoate
CID 123447307
heptadecyl 15-methylhexadecanoate
CID 175500056

Frequently Asked Questions

What is the IUPAC name of 8-methylnonyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate?
The IUPAC name of 8-methylnonyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate (CID 121469817) is 8-methylnonyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate.
What is the SMILES notation for 8-methylnonyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate?
The canonical SMILES for 8-methylnonyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate is CCCCCCCCCCCOCCOCCOCCOCCCC(=O)OCCCCCCCC(C)C.
What is the InChIKey of 8-methylnonyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate?
The InChIKey is YOPVHKOVEVZJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62O6/c1-4-5-6-7-8-9-10-13-16-21-33-24-26-35-28-29-36-27-25-34-22-18-20-31(32)37-23-17-14-11-12-15-19-30(2)3/h30H,4-29H2,1-3H3.
What are the key properties of 8-methylnonyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate?
8-methylnonyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate has a molecular weight of 530.83 g/mol, XLogP of 7.90, 31 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylnonyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate is sourced from PubChem (CID 121469817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).