2-butyloctan-1-ol;octan-2-yl dodecanoate

C32H66O3 — CID 175009074

IUPAC2-butyloctan-1-ol;octan-2-yl dodecanoate
SMILESCCCCCCC(CO)CCCC.CCCCCCCCCCCC(=O)OC(C)CCCCCC
InChIInChI=1S/C20H40O2.C12H26O/c1-4-6-8-10-11-12-13-14-16-18-20(21)22-19(3)17-15-9-7-5-2;1-3-5-7-8-10-12(11-13)9-6-4-2/h19H,4-18H2,1-3H3;12-13H,3-11H2,1-2H3
InChIKeyRUKIOWIEDSEMLB-UHFFFAOYSA-N
MW498.88 g/mol
LogP10.56
Rot. Bonds25

About 2-butyloctan-1-ol;octan-2-yl dodecanoate

2-butyloctan-1-ol;octan-2-yl dodecanoate (PubChem CID 175009074) has the molecular formula C32H66O3 and a molecular weight of 498.88 g/mol. Its IUPAC name is 2-butyloctan-1-ol;octan-2-yl dodecanoate.

Molecular Properties

Compound Name2-butyloctan-1-ol;octan-2-yl dodecanoate
PubChem CID175009074
Molecular FormulaC32H66O3
Molecular Weight498.88 g/mol
Exact Mass498.50
IUPAC Name2-butyloctan-1-ol;octan-2-yl dodecanoate
SMILESCCCCCCC(CO)CCCC.CCCCCCCCCCCC(=O)OC(C)CCCCCC
InChIInChI=1S/C20H40O2.C12H26O/c1-4-6-8-10-11-12-13-14-16-18-20(21)22-19(3)17-15-9-7-5-2;1-3-5-7-8-10-12(11-13)9-6-4-2/h19H,4-18H2,1-3H3;12-13H,3-11H2,1-2H3
InChIKeyRUKIOWIEDSEMLB-UHFFFAOYSA-N
XLogP10.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.88
LogP ≤ 510.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-butyldodecan-2-yl octanoate
CID 174595490
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
CID 165051980
CID 165051980
decan-2-yl tetradecanoate;bis(propane-1,2,3-triol)
CID 174472710
dioctan-2-yl pentanedioate
CID 71404705
15,16-dihydroxyhexadecan-2-yl tetradecanoate
CID 87457029
tetradecan-2-yl 6-bromohexanoate
CID 534466
23-docosanoyloxytetracosanoic acid
CID 133050807

Frequently Asked Questions

What is the IUPAC name of 2-butyloctan-1-ol;octan-2-yl dodecanoate?
The IUPAC name of 2-butyloctan-1-ol;octan-2-yl dodecanoate (CID 175009074) is 2-butyloctan-1-ol;octan-2-yl dodecanoate.
What is the SMILES notation for 2-butyloctan-1-ol;octan-2-yl dodecanoate?
The canonical SMILES for 2-butyloctan-1-ol;octan-2-yl dodecanoate is CCCCCCC(CO)CCCC.CCCCCCCCCCCC(=O)OC(C)CCCCCC.
What is the InChIKey of 2-butyloctan-1-ol;octan-2-yl dodecanoate?
The InChIKey is RUKIOWIEDSEMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2.C12H26O/c1-4-6-8-10-11-12-13-14-16-18-20(21)22-19(3)17-15-9-7-5-2;1-3-5-7-8-10-12(11-13)9-6-4-2/h19H,4-18H2,1-3H3;12-13H,3-11H2,1-2H3.
What are the key properties of 2-butyloctan-1-ol;octan-2-yl dodecanoate?
2-butyloctan-1-ol;octan-2-yl dodecanoate has a molecular weight of 498.88 g/mol, XLogP of 10.56, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyloctan-1-ol;octan-2-yl dodecanoate is sourced from PubChem (CID 175009074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).