tridecan-7-yl 6-(3-methoxy-2-methylpropanoyl)oxyhexanoate

C24H46O5 — CID 170201243

IUPACtridecan-7-yl 6-(3-methoxy-2-methylpropanoyl)oxyhexanoate
SMILESCCCCCCC(CCCCCC)OC(=O)CCCCCOC(=O)C(C)COC
InChIInChI=1S/C24H46O5/c1-5-7-9-12-16-22(17-13-10-8-6-2)29-23(25)18-14-11-15-19-28-24(26)21(3)20-27-4/h21-22H,5-20H2,1-4H3
InChIKeyMGMFEISMUMNYTC-UHFFFAOYSA-N
MW414.63 g/mol
LogP6.23
Rot. Bonds20

About tridecan-7-yl 6-(3-methoxy-2-methylpropanoyl)oxyhexanoate

tridecan-7-yl 6-(3-methoxy-2-methylpropanoyl)oxyhexanoate (PubChem CID 170201243) has the molecular formula C24H46O5 and a molecular weight of 414.63 g/mol. Its IUPAC name is tridecan-7-yl 6-(3-methoxy-2-methylpropanoyl)oxyhexanoate.

Molecular Properties

Compound Nametridecan-7-yl 6-(3-methoxy-2-methylpropanoyl)oxyhexanoate
PubChem CID170201243
Molecular FormulaC24H46O5
Molecular Weight414.63 g/mol
Exact Mass414.33
IUPAC Nametridecan-7-yl 6-(3-methoxy-2-methylpropanoyl)oxyhexanoate
SMILESCCCCCCC(CCCCCC)OC(=O)CCCCCOC(=O)C(C)COC
InChIInChI=1S/C24H46O5/c1-5-7-9-12-16-22(17-13-10-8-6-2)29-23(25)18-14-11-15-19-28-24(26)21(3)20-27-4/h21-22H,5-20H2,1-4H3
InChIKeyMGMFEISMUMNYTC-UHFFFAOYSA-N
XLogP6.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate
CID 159897779
5-O-(1-methoxydecan-4-yl) 1-O-undecyl pentanedioate
CID 91708643
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
1-O-butyl 7-O-(1-methoxydecan-4-yl) heptanedioate
CID 91732664
5-O-(1-methoxydecan-4-yl) 1-O-nonyl pentanedioate
CID 91708551
heptadecan-9-yl hexanoate
CID 163299458

Frequently Asked Questions

What is the IUPAC name of tridecan-7-yl 6-(3-methoxy-2-methylpropanoyl)oxyhexanoate?
The IUPAC name of tridecan-7-yl 6-(3-methoxy-2-methylpropanoyl)oxyhexanoate (CID 170201243) is tridecan-7-yl 6-(3-methoxy-2-methylpropanoyl)oxyhexanoate.
What is the SMILES notation for tridecan-7-yl 6-(3-methoxy-2-methylpropanoyl)oxyhexanoate?
The canonical SMILES for tridecan-7-yl 6-(3-methoxy-2-methylpropanoyl)oxyhexanoate is CCCCCCC(CCCCCC)OC(=O)CCCCCOC(=O)C(C)COC.
What is the InChIKey of tridecan-7-yl 6-(3-methoxy-2-methylpropanoyl)oxyhexanoate?
The InChIKey is MGMFEISMUMNYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O5/c1-5-7-9-12-16-22(17-13-10-8-6-2)29-23(25)18-14-11-15-19-28-24(26)21(3)20-27-4/h21-22H,5-20H2,1-4H3.
What are the key properties of tridecan-7-yl 6-(3-methoxy-2-methylpropanoyl)oxyhexanoate?
tridecan-7-yl 6-(3-methoxy-2-methylpropanoyl)oxyhexanoate has a molecular weight of 414.63 g/mol, XLogP of 6.23, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tridecan-7-yl 6-(3-methoxy-2-methylpropanoyl)oxyhexanoate is sourced from PubChem (CID 170201243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).