(3-methyl-3-propanoyloxybutyl) hexanoate

C14H26O4 — CID 90907036

IUPAC(3-methyl-3-propanoyloxybutyl) hexanoate
SMILESCCCCCC(=O)OCCC(C)(C)OC(=O)CC
InChIInChI=1S/C14H26O4/c1-5-7-8-9-13(16)17-11-10-14(3,4)18-12(15)6-2/h5-11H2,1-4H3
InChIKeyLAMBMNGLDMSUCU-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.23
Rot. Bonds9

About (3-methyl-3-propanoyloxybutyl) hexanoate

(3-methyl-3-propanoyloxybutyl) hexanoate (PubChem CID 90907036) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is (3-methyl-3-propanoyloxybutyl) hexanoate.

Molecular Properties

Compound Name(3-methyl-3-propanoyloxybutyl) hexanoate
PubChem CID90907036
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name(3-methyl-3-propanoyloxybutyl) hexanoate
SMILESCCCCCC(=O)OCCC(C)(C)OC(=O)CC
InChIInChI=1S/C14H26O4/c1-5-7-8-9-13(16)17-11-10-14(3,4)18-12(15)6-2/h5-11H2,1-4H3
InChIKeyLAMBMNGLDMSUCU-UHFFFAOYSA-N
XLogP3.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-2-methylbutan-2-yl) hexanoate
CID 175123219
(3-methyl-3-sulfanylbutyl) decanoate
CID 57329141
3,3,5,5-tetramethylhexyl hexanoate
CID 87469851
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
pentyl hexanoate
CID 10886
(5-hydroxy-3-methyl-3-nonadecanoyloxypentyl) nonadecanoate
CID 102118680
decyl 6,6-dimethylheptanoate
CID 141285002
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] decanoate
CID 87579643
1-O-ethyl 6-O-(3-methoxy-3-methylbutyl) hexanedioate
CID 71397391
10-O-octyl 1-O-pentyl decanedioate
CID 91729267
nonyl hexanoate
CID 576021

Frequently Asked Questions

What is the IUPAC name of (3-methyl-3-propanoyloxybutyl) hexanoate?
The IUPAC name of (3-methyl-3-propanoyloxybutyl) hexanoate (CID 90907036) is (3-methyl-3-propanoyloxybutyl) hexanoate.
What is the SMILES notation for (3-methyl-3-propanoyloxybutyl) hexanoate?
The canonical SMILES for (3-methyl-3-propanoyloxybutyl) hexanoate is CCCCCC(=O)OCCC(C)(C)OC(=O)CC.
What is the InChIKey of (3-methyl-3-propanoyloxybutyl) hexanoate?
The InChIKey is LAMBMNGLDMSUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-5-7-8-9-13(16)17-11-10-14(3,4)18-12(15)6-2/h5-11H2,1-4H3.
What are the key properties of (3-methyl-3-propanoyloxybutyl) hexanoate?
(3-methyl-3-propanoyloxybutyl) hexanoate has a molecular weight of 258.36 g/mol, XLogP of 3.23, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-3-propanoyloxybutyl) hexanoate is sourced from PubChem (CID 90907036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).