ethyl hexadecanoate;ethyl pentanoate;3-methylbutyl acetate

C32H64O6 — CID 159077552

IUPACethyl hexadecanoate;ethyl pentanoate;3-methylbutyl acetate
SMILESCC(=O)OCCC(C)C.CCCCC(=O)OCC.CCCCCCCCCCCCCCCC(=O)OCC
InChIInChI=1S/C18H36O2.2C7H14O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2;1-6(2)4-5-9-7(3)8;1-3-5-6-7(8)9-4-2/h3-17H2,1-2H3;6H,4-5H2,1-3H3;3-6H2,1-2H3
InChIKeyKALCSPXABASJHP-UHFFFAOYSA-N
MW544.86 g/mol
LogP9.37
Rot. Bonds22

About ethyl hexadecanoate;ethyl pentanoate;3-methylbutyl acetate

ethyl hexadecanoate;ethyl pentanoate;3-methylbutyl acetate (PubChem CID 159077552) has the molecular formula C32H64O6 and a molecular weight of 544.86 g/mol. Its IUPAC name is ethyl hexadecanoate;ethyl pentanoate;3-methylbutyl acetate.

Molecular Properties

Compound Nameethyl hexadecanoate;ethyl pentanoate;3-methylbutyl acetate
PubChem CID159077552
Molecular FormulaC32H64O6
Molecular Weight544.86 g/mol
Exact Mass544.47
IUPAC Nameethyl hexadecanoate;ethyl pentanoate;3-methylbutyl acetate
SMILESCC(=O)OCCC(C)C.CCCCC(=O)OCC.CCCCCCCCCCCCCCCC(=O)OCC
InChIInChI=1S/C18H36O2.2C7H14O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2;1-6(2)4-5-9-7(3)8;1-3-5-6-7(8)9-4-2/h3-17H2,1-2H3;6H,4-5H2,1-3H3;3-6H2,1-2H3
InChIKeyKALCSPXABASJHP-UHFFFAOYSA-N
XLogP9.37
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.86
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methylbutyl tetradecanoate;tetradecane
CID 174806569
3-methylbutyl nonadecanoate
CID 139899156
heptane;3-methylbutyl acetate
CID 89407384
6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate
CID 91713897
calcium;3-methylbutyl acetate;bis(octadecanoate)
CID 174809454
ethyl pentanoate;5-methylhexan-2-one
CID 19772684
5-O-(3-methylbutyl) 1-O-tridecyl pentanedioate
CID 91708740
ethyl 17-methyloctadecanoate
CID 122524767
bis(3-methylbutyl) tetradecanedioate
CID 87116358
ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;3-methylbutyl dodecanoate
CID 158913517
ethyl tetradecanoate
CID 89052756
pentakis(ethyl octanoate);hexane
CID 173194775

Frequently Asked Questions

What is the IUPAC name of ethyl hexadecanoate;ethyl pentanoate;3-methylbutyl acetate?
The IUPAC name of ethyl hexadecanoate;ethyl pentanoate;3-methylbutyl acetate (CID 159077552) is ethyl hexadecanoate;ethyl pentanoate;3-methylbutyl acetate.
What is the SMILES notation for ethyl hexadecanoate;ethyl pentanoate;3-methylbutyl acetate?
The canonical SMILES for ethyl hexadecanoate;ethyl pentanoate;3-methylbutyl acetate is CC(=O)OCCC(C)C.CCCCC(=O)OCC.CCCCCCCCCCCCCCCC(=O)OCC.
What is the InChIKey of ethyl hexadecanoate;ethyl pentanoate;3-methylbutyl acetate?
The InChIKey is KALCSPXABASJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.2C7H14O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2;1-6(2)4-5-9-7(3)8;1-3-5-6-7(8)9-4-2/h3-17H2,1-2H3;6H,4-5H2,1-3H3;3-6H2,1-2H3.
What are the key properties of ethyl hexadecanoate;ethyl pentanoate;3-methylbutyl acetate?
ethyl hexadecanoate;ethyl pentanoate;3-methylbutyl acetate has a molecular weight of 544.86 g/mol, XLogP of 9.37, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl hexadecanoate;ethyl pentanoate;3-methylbutyl acetate is sourced from PubChem (CID 159077552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).