2,6-dimethylheptan-2-yl 4-[1-(2,6-dimethylheptan-2-yloxy)-1-oxodecan-4-yl]oxycarbonyloxyundecanoate

C40H76O7 — CID 87793851

IUPAC2,6-dimethylheptan-2-yl 4-[1-(2,6-dimethylheptan-2-yloxy)-1-oxodecan-4-yl]oxycarbonyloxyundecanoate
SMILESCCCCCCCC(CCC(=O)OC(C)(C)CCCC(C)C)OC(=O)OC(CCCCCC)CCC(=O)OC(C)(C)CCCC(C)C
InChIInChI=1S/C40H76O7/c1-11-13-15-17-19-25-35(27-29-37(42)47-40(9,10)31-21-23-33(5)6)45-38(43)44-34(24-18-16-14-12-2)26-28-36(41)46-39(7,8)30-20-22-32(3)4/h32-35H,11-31H2,1-10H3
InChIKeyJJADZVVRVJVFEQ-UHFFFAOYSA-N
MW669.04 g/mol
LogP12.06
Rot. Bonds29

About 2,6-dimethylheptan-2-yl 4-[1-(2,6-dimethylheptan-2-yloxy)-1-oxodecan-4-yl]oxycarbonyloxyundecanoate

2,6-dimethylheptan-2-yl 4-[1-(2,6-dimethylheptan-2-yloxy)-1-oxodecan-4-yl]oxycarbonyloxyundecanoate (PubChem CID 87793851) has the molecular formula C40H76O7 and a molecular weight of 669.04 g/mol. Its IUPAC name is 2,6-dimethylheptan-2-yl 4-[1-(2,6-dimethylheptan-2-yloxy)-1-oxodecan-4-yl]oxycarbonyloxyundecanoate.

Molecular Properties

Compound Name2,6-dimethylheptan-2-yl 4-[1-(2,6-dimethylheptan-2-yloxy)-1-oxodecan-4-yl]oxycarbonyloxyundecanoate
PubChem CID87793851
Molecular FormulaC40H76O7
Molecular Weight669.04 g/mol
Exact Mass668.56
IUPAC Name2,6-dimethylheptan-2-yl 4-[1-(2,6-dimethylheptan-2-yloxy)-1-oxodecan-4-yl]oxycarbonyloxyundecanoate
SMILESCCCCCCCC(CCC(=O)OC(C)(C)CCCC(C)C)OC(=O)OC(CCCCCC)CCC(=O)OC(C)(C)CCCC(C)C
InChIInChI=1S/C40H76O7/c1-11-13-15-17-19-25-35(27-29-37(42)47-40(9,10)31-21-23-33(5)6)45-38(43)44-34(24-18-16-14-12-2)26-28-36(41)46-39(7,8)30-20-22-32(3)4/h32-35H,11-31H2,1-10H3
InChIKeyJJADZVVRVJVFEQ-UHFFFAOYSA-N
XLogP12.06
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.04
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,6-dimethylheptan-2-yl 4-[1-(2,6-dimethylheptan-2-yloxy)-1-oxodecan-4-yl]oxycarbonyloxyundecanoate with MolForge

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Launch Full Analysis

Related Compounds

icosan-9-yl 8-methylnonanoate
CID 141252273
heptadecan-9-yl 9-methyldecanoate
CID 168796199
tert-butyl nonadecan-10-yl carbonate
CID 176728212
(6-ethyl-22-methyltricosan-6-yl) dodecanoate
CID 87847319
tert-butyl decan-4-yl carbonate
CID 88667315
2-methyloctan-2-yl 3-hydroxypropanoate
CID 134395948
bis(1-hydroxydecan-4-yl) carbonate
CID 170358619
[(3S)-octan-3-yl] 16-methylheptadecanoate
CID 124579030
8-O-tert-butyl 1-O-decan-4-yl octanedioate
CID 170657128
icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate
CID 159897779
pentadecan-8-yl butanoate
CID 164875629
undecan-6-yl octadecanoate
CID 164901581

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylheptan-2-yl 4-[1-(2,6-dimethylheptan-2-yloxy)-1-oxodecan-4-yl]oxycarbonyloxyundecanoate?
The IUPAC name of 2,6-dimethylheptan-2-yl 4-[1-(2,6-dimethylheptan-2-yloxy)-1-oxodecan-4-yl]oxycarbonyloxyundecanoate (CID 87793851) is 2,6-dimethylheptan-2-yl 4-[1-(2,6-dimethylheptan-2-yloxy)-1-oxodecan-4-yl]oxycarbonyloxyundecanoate.
What is the SMILES notation for 2,6-dimethylheptan-2-yl 4-[1-(2,6-dimethylheptan-2-yloxy)-1-oxodecan-4-yl]oxycarbonyloxyundecanoate?
The canonical SMILES for 2,6-dimethylheptan-2-yl 4-[1-(2,6-dimethylheptan-2-yloxy)-1-oxodecan-4-yl]oxycarbonyloxyundecanoate is CCCCCCCC(CCC(=O)OC(C)(C)CCCC(C)C)OC(=O)OC(CCCCCC)CCC(=O)OC(C)(C)CCCC(C)C.
What is the InChIKey of 2,6-dimethylheptan-2-yl 4-[1-(2,6-dimethylheptan-2-yloxy)-1-oxodecan-4-yl]oxycarbonyloxyundecanoate?
The InChIKey is JJADZVVRVJVFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H76O7/c1-11-13-15-17-19-25-35(27-29-37(42)47-40(9,10)31-21-23-33(5)6)45-38(43)44-34(24-18-16-14-12-2)26-28-36(41)46-39(7,8)30-20-22-32(3)4/h32-35H,11-31H2,1-10H3.
What are the key properties of 2,6-dimethylheptan-2-yl 4-[1-(2,6-dimethylheptan-2-yloxy)-1-oxodecan-4-yl]oxycarbonyloxyundecanoate?
2,6-dimethylheptan-2-yl 4-[1-(2,6-dimethylheptan-2-yloxy)-1-oxodecan-4-yl]oxycarbonyloxyundecanoate has a molecular weight of 669.04 g/mol, XLogP of 12.06, 29 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylheptan-2-yl 4-[1-(2,6-dimethylheptan-2-yloxy)-1-oxodecan-4-yl]oxycarbonyloxyundecanoate is sourced from PubChem (CID 87793851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).