6-butyldodecan-2-yl octanoate

C24H48O2 — CID 174595490

IUPAC6-butyldodecan-2-yl octanoate
SMILESCCCCCCCC(=O)OC(C)CCCC(CCCC)CCCCCC
InChIInChI=1S/C24H48O2/c1-5-8-11-13-15-21-24(25)26-22(4)17-16-20-23(18-10-7-3)19-14-12-9-6-2/h22-23H,5-21H2,1-4H3
InChIKeyCRWQLGHWYALJHL-UHFFFAOYSA-N
MW368.65 g/mol
LogP8.23
Rot. Bonds19

About 6-butyldodecan-2-yl octanoate

6-butyldodecan-2-yl octanoate (PubChem CID 174595490) has the molecular formula C24H48O2 and a molecular weight of 368.65 g/mol. Its IUPAC name is 6-butyldodecan-2-yl octanoate.

Molecular Properties

Compound Name6-butyldodecan-2-yl octanoate
PubChem CID174595490
Molecular FormulaC24H48O2
Molecular Weight368.65 g/mol
Exact Mass368.37
IUPAC Name6-butyldodecan-2-yl octanoate
SMILESCCCCCCCC(=O)OC(C)CCCC(CCCC)CCCCCC
InChIInChI=1S/C24H48O2/c1-5-8-11-13-15-21-24(25)26-22(4)17-16-20-23(18-10-7-3)19-14-12-9-6-2/h22-23H,5-21H2,1-4H3
InChIKeyCRWQLGHWYALJHL-UHFFFAOYSA-N
XLogP8.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.65
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

heptadecan-2-yl tetradecanoate
CID 54293612
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
octatriacontan-2-yl dodecanoate
CID 174214599
2-butyloctan-1-ol;octan-2-yl dodecanoate
CID 175009074
CID 165051980
CID 165051980
dioctan-2-yl pentanedioate
CID 71404705
tetradecan-2-yl 6-bromohexanoate
CID 534466
23-docosanoyloxytetracosanoic acid
CID 133050807
hexadecanoic acid;octan-2-yl decanoate
CID 175161425
13-icosanoyloxytetradecanoic acid
CID 133049913

Frequently Asked Questions

What is the IUPAC name of 6-butyldodecan-2-yl octanoate?
The IUPAC name of 6-butyldodecan-2-yl octanoate (CID 174595490) is 6-butyldodecan-2-yl octanoate.
What is the SMILES notation for 6-butyldodecan-2-yl octanoate?
The canonical SMILES for 6-butyldodecan-2-yl octanoate is CCCCCCCC(=O)OC(C)CCCC(CCCC)CCCCCC.
What is the InChIKey of 6-butyldodecan-2-yl octanoate?
The InChIKey is CRWQLGHWYALJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O2/c1-5-8-11-13-15-21-24(25)26-22(4)17-16-20-23(18-10-7-3)19-14-12-9-6-2/h22-23H,5-21H2,1-4H3.
What are the key properties of 6-butyldodecan-2-yl octanoate?
6-butyldodecan-2-yl octanoate has a molecular weight of 368.65 g/mol, XLogP of 8.23, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyldodecan-2-yl octanoate is sourced from PubChem (CID 174595490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).