(2-acetyloxy-5-methylhexan-2-yl) hexanoate

C15H28O4 — CID 167432296

IUPAC(2-acetyloxy-5-methylhexan-2-yl) hexanoate
SMILESCCCCCC(=O)OC(C)(CCC(C)C)OC(C)=O
InChIInChI=1S/C15H28O4/c1-6-7-8-9-14(17)19-15(5,18-13(4)16)11-10-12(2)3/h12H,6-11H2,1-5H3
InChIKeyHEJSINOTIIKGMN-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.83
Rot. Bonds9

About (2-acetyloxy-5-methylhexan-2-yl) hexanoate

(2-acetyloxy-5-methylhexan-2-yl) hexanoate (PubChem CID 167432296) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is (2-acetyloxy-5-methylhexan-2-yl) hexanoate.

Molecular Properties

Compound Name(2-acetyloxy-5-methylhexan-2-yl) hexanoate
PubChem CID167432296
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name(2-acetyloxy-5-methylhexan-2-yl) hexanoate
SMILESCCCCCC(=O)OC(C)(CCC(C)C)OC(C)=O
InChIInChI=1S/C15H28O4/c1-6-7-8-9-14(17)19-15(5,18-13(4)16)11-10-12(2)3/h12H,6-11H2,1-5H3
InChIKeyHEJSINOTIIKGMN-UHFFFAOYSA-N
XLogP3.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(6-ethyl-22-methyltricosan-6-yl) dodecanoate
CID 87847319
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
tert-butyl octacosanoate
CID 174872722
9-methylnonadecan-9-yl octadecanoate
CID 87086259
dodecanoyl 16-methylheptadecanoate
CID 141056347
tert-butyl heptanoate;dimethylphosphane
CID 175245603
2,3,4-trimethylpentan-2-yl decanoate
CID 593129
2,4-dimethyloctan-2-yl hexadecanoate
CID 166045710
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl dodecanoate;hydrate
CID 159574999

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-5-methylhexan-2-yl) hexanoate?
The IUPAC name of (2-acetyloxy-5-methylhexan-2-yl) hexanoate (CID 167432296) is (2-acetyloxy-5-methylhexan-2-yl) hexanoate.
What is the SMILES notation for (2-acetyloxy-5-methylhexan-2-yl) hexanoate?
The canonical SMILES for (2-acetyloxy-5-methylhexan-2-yl) hexanoate is CCCCCC(=O)OC(C)(CCC(C)C)OC(C)=O.
What is the InChIKey of (2-acetyloxy-5-methylhexan-2-yl) hexanoate?
The InChIKey is HEJSINOTIIKGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-6-7-8-9-14(17)19-15(5,18-13(4)16)11-10-12(2)3/h12H,6-11H2,1-5H3.
What are the key properties of (2-acetyloxy-5-methylhexan-2-yl) hexanoate?
(2-acetyloxy-5-methylhexan-2-yl) hexanoate has a molecular weight of 272.38 g/mol, XLogP of 3.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-5-methylhexan-2-yl) hexanoate is sourced from PubChem (CID 167432296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).