butan-2-one;butyl octadecanoate

C26H52O3 — CID 161382487

IUPACbutan-2-one;butyl octadecanoate
SMILESCCC(C)=O.CCCCCCCCCCCCCCCCCC(=O)OCCCC
InChIInChI=1S/C22H44O2.C4H8O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2;1-3-4(2)5/h3-21H2,1-2H3;3H2,1-2H3
InChIKeyVRXAQKMPZKGHIH-UHFFFAOYSA-N
MW412.70 g/mol
LogP8.58
Rot. Bonds20

About butan-2-one;butyl octadecanoate

butan-2-one;butyl octadecanoate (PubChem CID 161382487) has the molecular formula C26H52O3 and a molecular weight of 412.70 g/mol. Its IUPAC name is butan-2-one;butyl octadecanoate.

Molecular Properties

Compound Namebutan-2-one;butyl octadecanoate
PubChem CID161382487
Molecular FormulaC26H52O3
Molecular Weight412.70 g/mol
Exact Mass412.39
IUPAC Namebutan-2-one;butyl octadecanoate
SMILESCCC(C)=O.CCCCCCCCCCCCCCCCCC(=O)OCCCC
InChIInChI=1S/C22H44O2.C4H8O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2;1-3-4(2)5/h3-21H2,1-2H3;3H2,1-2H3
InChIKeyVRXAQKMPZKGHIH-UHFFFAOYSA-N
XLogP8.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.70
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl dodecanoate;stannane
CID 173127459
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092
butyl pentacosanoate
CID 54548273
butyl 10-oxoundecanoate
CID 123682866
1-O-butyl 7-O-nonyl heptanedioate
CID 91732654
1-O-butyl 7-O-dodecyl heptanedioate
CID 91732656
butyl octadecanoate;octyl hexadecanoate
CID 175006742
1-O-butyl 6-O-decyl hexanedioate
CID 3018277
dibutyl heptadecanedioate
CID 87117348
9-oxodecyl octanoate
CID 166041748
1-O-hexyl 10-O-octyl decanedioate
CID 91729377

Frequently Asked Questions

What is the IUPAC name of butan-2-one;butyl octadecanoate?
The IUPAC name of butan-2-one;butyl octadecanoate (CID 161382487) is butan-2-one;butyl octadecanoate.
What is the SMILES notation for butan-2-one;butyl octadecanoate?
The canonical SMILES for butan-2-one;butyl octadecanoate is CCC(C)=O.CCCCCCCCCCCCCCCCCC(=O)OCCCC.
What is the InChIKey of butan-2-one;butyl octadecanoate?
The InChIKey is VRXAQKMPZKGHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2.C4H8O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2;1-3-4(2)5/h3-21H2,1-2H3;3H2,1-2H3.
What are the key properties of butan-2-one;butyl octadecanoate?
butan-2-one;butyl octadecanoate has a molecular weight of 412.70 g/mol, XLogP of 8.58, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;butyl octadecanoate is sourced from PubChem (CID 161382487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).