ethane;1-methoxybutane;[4-(3-methylbutoxy)-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate;[2-(nonanoyloxymethyl)-4-oxo-4-propoxybutyl] nonanoate;propyl acetate

C66H128O15 — CID 176969474

IUPACethane;1-methoxybutane;[4-(3-methylbutoxy)-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate;[2-(nonanoyloxymethyl)-4-oxo-4-propoxybutyl] nonanoate;propyl acetate
SMILESCC.CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)CC(=O)OCCC.CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)CC(=O)OCCC(C)C.CCCCOC.CCCOC(C)=O
InChIInChI=1S/C28H52O6.C26H48O6.C5H10O2.C5H12O.C2H6/c1-5-7-9-11-13-15-17-26(29)33-22-25(21-28(31)32-20-19-24(3)4)23-34-27(30)18-16-14-12-10-8-6-2;1-4-7-9-11-13-15-17-24(27)31-21-23(20-26(29)30-19-6-3)22-32-25(28)18-16-14-12-10-8-5-2;1-3-4-7-5(2)6;1-3-4-5-6-2;1-2/h24-25H,5-23H2,1-4H3;23H,4-22H2,1-3H3;3-4H2,1-2H3;3-5H2,1-2H3;1-2H3
InChIKeyVMUACPIMKMOMGR-UHFFFAOYSA-N
MW1161.73 g/mol
LogP17.12
Rot. Bonds50

About ethane;1-methoxybutane;[4-(3-methylbutoxy)-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate;[2-(nonanoyloxymethyl)-4-oxo-4-propoxybutyl] nonanoate;propyl acetate

ethane;1-methoxybutane;[4-(3-methylbutoxy)-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate;[2-(nonanoyloxymethyl)-4-oxo-4-propoxybutyl] nonanoate;propyl acetate (PubChem CID 176969474) has the molecular formula C66H128O15 and a molecular weight of 1161.73 g/mol. Its IUPAC name is ethane;1-methoxybutane;[4-(3-methylbutoxy)-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate;[2-(nonanoyloxymethyl)-4-oxo-4-propoxybutyl] nonanoate;propyl acetate.

Molecular Properties

Compound Nameethane;1-methoxybutane;[4-(3-methylbutoxy)-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate;[2-(nonanoyloxymethyl)-4-oxo-4-propoxybutyl] nonanoate;propyl acetate
PubChem CID176969474
Molecular FormulaC66H128O15
Molecular Weight1161.73 g/mol
Exact Mass1160.93
IUPAC Nameethane;1-methoxybutane;[4-(3-methylbutoxy)-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate;[2-(nonanoyloxymethyl)-4-oxo-4-propoxybutyl] nonanoate;propyl acetate
SMILESCC.CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)CC(=O)OCCC.CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)CC(=O)OCCC(C)C.CCCCOC.CCCOC(C)=O
InChIInChI=1S/C28H52O6.C26H48O6.C5H10O2.C5H12O.C2H6/c1-5-7-9-11-13-15-17-26(29)33-22-25(21-28(31)32-20-19-24(3)4)23-34-27(30)18-16-14-12-10-8-6-2;1-4-7-9-11-13-15-17-24(27)31-21-23(20-26(29)30-19-6-3)22-32-25(28)18-16-14-12-10-8-5-2;1-3-4-7-5(2)6;1-3-4-5-6-2;1-2/h24-25H,5-23H2,1-4H3;23H,4-22H2,1-3H3;3-4H2,1-2H3;3-5H2,1-2H3;1-2H3
InChIKeyVMUACPIMKMOMGR-UHFFFAOYSA-N
XLogP17.12
TPSA193.33 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds50
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001161.73
LogP ≤ 517.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze ethane;1-methoxybutane;[4-(3-methylbutoxy)-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate;[2-(nonanoyloxymethyl)-4-oxo-4-propoxybutyl] nonanoate;propyl acetate with MolForge

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Related Compounds

[2-(formyloxymethyl)-4-(3-methylbutoxy)-4-oxobutyl] nonanoate;[2-(methoxymethyl)-4-oxo-4-propoxybutyl] nonanoate;4-methylpentyl acetate;N-methyl-N-propylpropan-1-amine;nonanal;nonane
CID 176969517
3-methylbutyl tetradecanoate;tetradecane
CID 174806569
3-methylbutyl nonadecanoate
CID 139899156
ethyl hexadecanoate;ethyl pentanoate;3-methylbutyl acetate
CID 159077552
6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate
CID 91713897
heptane;3-methylbutyl acetate
CID 89407384
5-O-(3-methylbutyl) 1-O-tridecyl pentanedioate
CID 91708740
propyl 10-methylundecanoate
CID 138489997
5-O-[2-(2-methoxyethyl)heptyl] 1-O-(4-methylpentyl) pentanedioate
CID 91708266
5-O-[2-(2-methoxyethyl)hexyl] 1-O-propyl pentanedioate
CID 91706348
bis(3-methylbutyl) tetradecanedioate
CID 87116358
[(3R)-3,7-dimethyloctyl] octadecanoate
CID 98525173

Frequently Asked Questions

What is the IUPAC name of ethane;1-methoxybutane;[4-(3-methylbutoxy)-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate;[2-(nonanoyloxymethyl)-4-oxo-4-propoxybutyl] nonanoate;propyl acetate?
The IUPAC name of ethane;1-methoxybutane;[4-(3-methylbutoxy)-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate;[2-(nonanoyloxymethyl)-4-oxo-4-propoxybutyl] nonanoate;propyl acetate (CID 176969474) is ethane;1-methoxybutane;[4-(3-methylbutoxy)-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate;[2-(nonanoyloxymethyl)-4-oxo-4-propoxybutyl] nonanoate;propyl acetate.
What is the SMILES notation for ethane;1-methoxybutane;[4-(3-methylbutoxy)-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate;[2-(nonanoyloxymethyl)-4-oxo-4-propoxybutyl] nonanoate;propyl acetate?
The canonical SMILES for ethane;1-methoxybutane;[4-(3-methylbutoxy)-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate;[2-(nonanoyloxymethyl)-4-oxo-4-propoxybutyl] nonanoate;propyl acetate is CC.CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)CC(=O)OCCC.CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)CC(=O)OCCC(C)C.CCCCOC.CCCOC(C)=O.
What is the InChIKey of ethane;1-methoxybutane;[4-(3-methylbutoxy)-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate;[2-(nonanoyloxymethyl)-4-oxo-4-propoxybutyl] nonanoate;propyl acetate?
The InChIKey is VMUACPIMKMOMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O6.C26H48O6.C5H10O2.C5H12O.C2H6/c1-5-7-9-11-13-15-17-26(29)33-22-25(21-28(31)32-20-19-24(3)4)23-34-27(30)18-16-14-12-10-8-6-2;1-4-7-9-11-13-15-17-24(27)31-21-23(20-26(29)30-19-6-3)22-32-25(28)18-16-14-12-10-8-5-2;1-3-4-7-5(2)6;1-3-4-5-6-2;1-2/h24-25H,5-23H2,1-4H3;23H,4-22H2,1-3H3;3-4H2,1-2H3;3-5H2,1-2H3;1-2H3.
What are the key properties of ethane;1-methoxybutane;[4-(3-methylbutoxy)-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate;[2-(nonanoyloxymethyl)-4-oxo-4-propoxybutyl] nonanoate;propyl acetate?
ethane;1-methoxybutane;[4-(3-methylbutoxy)-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate;[2-(nonanoyloxymethyl)-4-oxo-4-propoxybutyl] nonanoate;propyl acetate has a molecular weight of 1161.73 g/mol, XLogP of 17.12, 50 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methoxybutane;[4-(3-methylbutoxy)-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate;[2-(nonanoyloxymethyl)-4-oxo-4-propoxybutyl] nonanoate;propyl acetate is sourced from PubChem (CID 176969474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).