methyl 9,10,12-tri(butanoyloxy)octadecanoate

C31H56O8 — CID 86653826

IUPACmethyl 9,10,12-tri(butanoyloxy)octadecanoate
SMILESCCCCCCC(CC(OC(=O)CCC)C(CCCCCCCC(=O)OC)OC(=O)CCC)OC(=O)CCC
InChIInChI=1S/C31H56O8/c1-6-10-11-15-21-25(37-29(33)18-7-2)24-27(39-31(35)20-9-4)26(38-30(34)19-8-3)22-16-13-12-14-17-23-28(32)36-5/h25-27H,6-24H2,1-5H3
InChIKeyMSNOQSUAQRNYGZ-UHFFFAOYSA-N
MW556.78 g/mol
LogP7.39
Rot. Bonds25

About methyl 9,10,12-tri(butanoyloxy)octadecanoate

methyl 9,10,12-tri(butanoyloxy)octadecanoate (PubChem CID 86653826) has the molecular formula C31H56O8 and a molecular weight of 556.78 g/mol. Its IUPAC name is methyl 9,10,12-tri(butanoyloxy)octadecanoate.

Molecular Properties

Compound Namemethyl 9,10,12-tri(butanoyloxy)octadecanoate
PubChem CID86653826
Molecular FormulaC31H56O8
Molecular Weight556.78 g/mol
Exact Mass556.40
IUPAC Namemethyl 9,10,12-tri(butanoyloxy)octadecanoate
SMILESCCCCCCC(CC(OC(=O)CCC)C(CCCCCCCC(=O)OC)OC(=O)CCC)OC(=O)CCC
InChIInChI=1S/C31H56O8/c1-6-10-11-15-21-25(37-29(33)18-7-2)24-27(39-31(35)20-9-4)26(38-30(34)19-8-3)22-16-13-12-14-17-23-28(32)36-5/h25-27H,6-24H2,1-5H3
InChIKeyMSNOQSUAQRNYGZ-UHFFFAOYSA-N
XLogP7.39
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.78
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-O-(10-butanoyloxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-butanoyloxy-18-methoxy-18-oxooctadecan-9-yl) oxalate
CID 166582050
methyl 13-hexadecanoyloxyoctadecanoate
CID 175533930
6-O-(10-ethoxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-ethoxy-18-methoxy-18-oxooctadecan-9-yl) hexanedioate
CID 166582236
(18-methoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate
CID 88854004
methyl 9,10-diacetyloxyoctadecanoate
CID 14345254
methyl (13R)-13-methoxynonadecanoate
CID 163048020
pentadecan-8-yl butanoate
CID 164875629
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458

Frequently Asked Questions

What is the IUPAC name of methyl 9,10,12-tri(butanoyloxy)octadecanoate?
The IUPAC name of methyl 9,10,12-tri(butanoyloxy)octadecanoate (CID 86653826) is methyl 9,10,12-tri(butanoyloxy)octadecanoate.
What is the SMILES notation for methyl 9,10,12-tri(butanoyloxy)octadecanoate?
The canonical SMILES for methyl 9,10,12-tri(butanoyloxy)octadecanoate is CCCCCCC(CC(OC(=O)CCC)C(CCCCCCCC(=O)OC)OC(=O)CCC)OC(=O)CCC.
What is the InChIKey of methyl 9,10,12-tri(butanoyloxy)octadecanoate?
The InChIKey is MSNOQSUAQRNYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56O8/c1-6-10-11-15-21-25(37-29(33)18-7-2)24-27(39-31(35)20-9-4)26(38-30(34)19-8-3)22-16-13-12-14-17-23-28(32)36-5/h25-27H,6-24H2,1-5H3.
What are the key properties of methyl 9,10,12-tri(butanoyloxy)octadecanoate?
methyl 9,10,12-tri(butanoyloxy)octadecanoate has a molecular weight of 556.78 g/mol, XLogP of 7.39, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9,10,12-tri(butanoyloxy)octadecanoate is sourced from PubChem (CID 86653826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).