butyl hexadecanoate;oxirane

C22H44O3 — CID 174596591

IUPACbutyl hexadecanoate;oxirane
SMILESC1CO1.CCCCCCCCCCCCCCCC(=O)OCCCC
InChIInChI=1S/C20H40O2.C2H4O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20(21)22-19-6-4-2;1-2-3-1/h3-19H2,1-2H3;1-2H2
InChIKeyISZYGXMTYYFWCL-UHFFFAOYSA-N
MW356.59 g/mol
LogP6.83
Rot. Bonds17

About butyl hexadecanoate;oxirane

butyl hexadecanoate;oxirane (PubChem CID 174596591) has the molecular formula C22H44O3 and a molecular weight of 356.59 g/mol. Its IUPAC name is butyl hexadecanoate;oxirane.

Molecular Properties

Compound Namebutyl hexadecanoate;oxirane
PubChem CID174596591
Molecular FormulaC22H44O3
Molecular Weight356.59 g/mol
Exact Mass356.33
IUPAC Namebutyl hexadecanoate;oxirane
SMILESC1CO1.CCCCCCCCCCCCCCCC(=O)OCCCC
InChIInChI=1S/C20H40O2.C2H4O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20(21)22-19-6-4-2;1-2-3-1/h3-19H2,1-2H3;1-2H2
InChIKeyISZYGXMTYYFWCL-UHFFFAOYSA-N
XLogP6.83
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.59
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', '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
1-O-butyl 7-O-dodecyl heptanedioate
CID 91732656
butyl octadecanoate;octyl hexadecanoate
CID 175006742
1-O-butyl 6-O-decyl hexanedioate
CID 3018277
1-O-butyl 7-O-nonyl heptanedioate
CID 91732654
dibutyl heptadecanedioate
CID 87117348
dipentyl pentadecanedioate
CID 87116442
8-undecanoyloxyoctyl undecanoate
CID 90370349
octacosyl octacosanoate
CID 71369196

Frequently Asked Questions

What is the IUPAC name of butyl hexadecanoate;oxirane?
The IUPAC name of butyl hexadecanoate;oxirane (CID 174596591) is butyl hexadecanoate;oxirane.
What is the SMILES notation for butyl hexadecanoate;oxirane?
The canonical SMILES for butyl hexadecanoate;oxirane is C1CO1.CCCCCCCCCCCCCCCC(=O)OCCCC.
What is the InChIKey of butyl hexadecanoate;oxirane?
The InChIKey is ISZYGXMTYYFWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2.C2H4O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20(21)22-19-6-4-2;1-2-3-1/h3-19H2,1-2H3;1-2H2.
What are the key properties of butyl hexadecanoate;oxirane?
butyl hexadecanoate;oxirane has a molecular weight of 356.59 g/mol, XLogP of 6.83, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl hexadecanoate;oxirane is sourced from PubChem (CID 174596591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).