3-methyldecan-2-yl [(Z)-2,4,7,9-tetramethyldec-5-en-2-yl] carbonate

C26H50O3 — CID 155445154

IUPAC3-methyldecan-2-yl [(Z)-2,4,7,9-tetramethyldec-5-en-2-yl] carbonate
SMILESCCCCCCCC(C)C(C)OC(=O)OC(C)(C)CC(C)/C=C\C(C)CC(C)C
InChIInChI=1S/C26H50O3/c1-10-11-12-13-14-15-23(6)24(7)28-25(27)29-26(8,9)19-22(5)17-16-21(4)18-20(2)3/h16-17,20-24H,10-15,18-19H2,1-9H3/b17-16-
InChIKeyJSGBRWZFVLIAPY-MSUUIHNZSA-N
MW410.68 g/mol
LogP8.57
Rot. Bonds15

About 3-methyldecan-2-yl [(Z)-2,4,7,9-tetramethyldec-5-en-2-yl] carbonate

3-methyldecan-2-yl [(Z)-2,4,7,9-tetramethyldec-5-en-2-yl] carbonate (PubChem CID 155445154) has the molecular formula C26H50O3 and a molecular weight of 410.68 g/mol. Its IUPAC name is 3-methyldecan-2-yl [(Z)-2,4,7,9-tetramethyldec-5-en-2-yl] carbonate.

Molecular Properties

Compound Name3-methyldecan-2-yl [(Z)-2,4,7,9-tetramethyldec-5-en-2-yl] carbonate
PubChem CID155445154
Molecular FormulaC26H50O3
Molecular Weight410.68 g/mol
Exact Mass410.38
IUPAC Name3-methyldecan-2-yl [(Z)-2,4,7,9-tetramethyldec-5-en-2-yl] carbonate
SMILESCCCCCCCC(C)C(C)OC(=O)OC(C)(C)CC(C)/C=C\C(C)CC(C)C
InChIInChI=1S/C26H50O3/c1-10-11-12-13-14-15-23(6)24(7)28-25(27)29-26(8,9)19-22(5)17-16-21(4)18-20(2)3/h16-17,20-24H,10-15,18-19H2,1-9H3/b17-16-
InChIKeyJSGBRWZFVLIAPY-MSUUIHNZSA-N
XLogP8.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.68
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyldecan-2-yl [(Z)-2,4,7,9-tetramethyldec-5-en-2-yl] carbonate with MolForge

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Related Compounds

3-methyldecan-2-yl 2,2-dimethylpropanoate
CID 118141002
tert-butyl 3-methylhexan-2-yl carbonate
CID 130432376
tert-butyl nonadecan-10-yl carbonate
CID 176728212
[(2R,3S,7R)-3,7-dimethyltridecan-2-yl] propanoate
CID 10334101
[(2S,3R,7R)-3,7-dimethyldodecan-2-yl] acetate
CID 10422564
2,4-dimethyloctan-2-yl hexadecanoate
CID 166045710
tert-butyl 3-methylpentan-2-yl carbonate
CID 129191727
3-methylheptan-2-yl acetate
CID 91461140
[(2S,3S)-3,10-dimethylundecan-2-yl] propanoate
CID 11747242
2,6-dimethylheptan-2-yl 4-[1-(2,6-dimethylheptan-2-yloxy)-1-oxodecan-4-yl]oxycarbonyloxyundecanoate
CID 87793851
tert-butyl decan-4-yl carbonate
CID 88667315
2-methylnonan-4-yl 2,2-dimethylpropanoate
CID 140617078

Frequently Asked Questions

What is the IUPAC name of 3-methyldecan-2-yl [(Z)-2,4,7,9-tetramethyldec-5-en-2-yl] carbonate?
The IUPAC name of 3-methyldecan-2-yl [(Z)-2,4,7,9-tetramethyldec-5-en-2-yl] carbonate (CID 155445154) is 3-methyldecan-2-yl [(Z)-2,4,7,9-tetramethyldec-5-en-2-yl] carbonate.
What is the SMILES notation for 3-methyldecan-2-yl [(Z)-2,4,7,9-tetramethyldec-5-en-2-yl] carbonate?
The canonical SMILES for 3-methyldecan-2-yl [(Z)-2,4,7,9-tetramethyldec-5-en-2-yl] carbonate is CCCCCCCC(C)C(C)OC(=O)OC(C)(C)CC(C)/C=C\C(C)CC(C)C.
What is the InChIKey of 3-methyldecan-2-yl [(Z)-2,4,7,9-tetramethyldec-5-en-2-yl] carbonate?
The InChIKey is JSGBRWZFVLIAPY-MSUUIHNZSA-N. The full InChI is InChI=1S/C26H50O3/c1-10-11-12-13-14-15-23(6)24(7)28-25(27)29-26(8,9)19-22(5)17-16-21(4)18-20(2)3/h16-17,20-24H,10-15,18-19H2,1-9H3/b17-16-.
What are the key properties of 3-methyldecan-2-yl [(Z)-2,4,7,9-tetramethyldec-5-en-2-yl] carbonate?
3-methyldecan-2-yl [(Z)-2,4,7,9-tetramethyldec-5-en-2-yl] carbonate has a molecular weight of 410.68 g/mol, XLogP of 8.57, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyldecan-2-yl [(Z)-2,4,7,9-tetramethyldec-5-en-2-yl] carbonate is sourced from PubChem (CID 155445154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).