6-butyldec-2-ynyl 8-hydroxy-2,2,14,14-tetramethyl-15-nonylsulfanyl-15-oxopentadecanoate

C42H78O4S — CID 170363598

IUPAC6-butyldec-2-ynyl 8-hydroxy-2,2,14,14-tetramethyl-15-nonylsulfanyl-15-oxopentadecanoate
SMILESCCCCCCCCCSC(=O)C(C)(C)CCCCCC(O)CCCCCC(C)(C)C(=O)OCC#CCCC(CCCC)CCCC
InChIInChI=1S/C42H78O4S/c1-8-11-14-15-16-17-27-36-47-40(45)42(6,7)34-25-19-23-32-38(43)31-22-18-24-33-41(4,5)39(44)46-35-26-20-21-30-37(28-12-9-2)29-13-10-3/h37-38,43H,8-19,21-25,27-36H2,1-7H3
InChIKeyMBZQXXYKCQETCH-UHFFFAOYSA-N
MW679.15 g/mol
LogP12.63
Rot. Bonds31

About 6-butyldec-2-ynyl 8-hydroxy-2,2,14,14-tetramethyl-15-nonylsulfanyl-15-oxopentadecanoate

6-butyldec-2-ynyl 8-hydroxy-2,2,14,14-tetramethyl-15-nonylsulfanyl-15-oxopentadecanoate (PubChem CID 170363598) has the molecular formula C42H78O4S and a molecular weight of 679.15 g/mol. Its IUPAC name is 6-butyldec-2-ynyl 8-hydroxy-2,2,14,14-tetramethyl-15-nonylsulfanyl-15-oxopentadecanoate.

Molecular Properties

Compound Name6-butyldec-2-ynyl 8-hydroxy-2,2,14,14-tetramethyl-15-nonylsulfanyl-15-oxopentadecanoate
PubChem CID170363598
Molecular FormulaC42H78O4S
Molecular Weight679.15 g/mol
Exact Mass678.56
IUPAC Name6-butyldec-2-ynyl 8-hydroxy-2,2,14,14-tetramethyl-15-nonylsulfanyl-15-oxopentadecanoate
SMILESCCCCCCCCCSC(=O)C(C)(C)CCCCCC(O)CCCCCC(C)(C)C(=O)OCC#CCCC(CCCC)CCCC
InChIInChI=1S/C42H78O4S/c1-8-11-14-15-16-17-27-36-47-40(45)42(6,7)34-25-19-23-32-38(43)31-22-18-24-33-41(4,5)39(44)46-35-26-20-21-30-37(28-12-9-2)29-13-10-3/h37-38,43H,8-19,21-25,27-36H2,1-7H3
InChIKeyMBZQXXYKCQETCH-UHFFFAOYSA-N
XLogP12.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.15
LogP ≤ 512.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-butyldec-2-ynyl 8-hydroxy-2,2,14,14-tetramethyl-15-nonylsulfanyl-15-oxopentadecanoate with MolForge

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Related Compounds

bis(2-heptylnonyl) 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate
CID 169321403
1-O-nonyl 15-O-(4-pentylnonyl) 8-hydroxy-2,2-dimethylpentadecanedioate
CID 176756129
bis[2-(dioctylamino)ethyl] 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate
CID 169321458
7-hydroxy-2,2-dimethyltridecanoic acid
CID 59660145
8,14,14-trimethyl-15-oxo-15-(4-pentylnonoxy)pentadecanoic acid
CID 176756076
bis(dec-3-ynyl) 2,2,14,14-tetramethyl-8-oxopentadecanedioate
CID 169321422
propyl 2,2-dimethylhexadecanoate
CID 57107993
dimethyl 7-hydroxy-2,2,12,12-tetramethyltridecanedioate
CID 59660139
ethyl 2,2,14,14-tetramethyl-15-oxohexadec-7-ynoate
CID 158421482
pentyl 11-amino-2,2,12-trimethyltridecanoate
CID 20518074
S-dodecyl 2-cyano-5-hydroxy-2-methyl-5-sulfanylpentanethioate
CID 175372838
bis(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
CID 169321401

Frequently Asked Questions

What is the IUPAC name of 6-butyldec-2-ynyl 8-hydroxy-2,2,14,14-tetramethyl-15-nonylsulfanyl-15-oxopentadecanoate?
The IUPAC name of 6-butyldec-2-ynyl 8-hydroxy-2,2,14,14-tetramethyl-15-nonylsulfanyl-15-oxopentadecanoate (CID 170363598) is 6-butyldec-2-ynyl 8-hydroxy-2,2,14,14-tetramethyl-15-nonylsulfanyl-15-oxopentadecanoate.
What is the SMILES notation for 6-butyldec-2-ynyl 8-hydroxy-2,2,14,14-tetramethyl-15-nonylsulfanyl-15-oxopentadecanoate?
The canonical SMILES for 6-butyldec-2-ynyl 8-hydroxy-2,2,14,14-tetramethyl-15-nonylsulfanyl-15-oxopentadecanoate is CCCCCCCCCSC(=O)C(C)(C)CCCCCC(O)CCCCCC(C)(C)C(=O)OCC#CCCC(CCCC)CCCC.
What is the InChIKey of 6-butyldec-2-ynyl 8-hydroxy-2,2,14,14-tetramethyl-15-nonylsulfanyl-15-oxopentadecanoate?
The InChIKey is MBZQXXYKCQETCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H78O4S/c1-8-11-14-15-16-17-27-36-47-40(45)42(6,7)34-25-19-23-32-38(43)31-22-18-24-33-41(4,5)39(44)46-35-26-20-21-30-37(28-12-9-2)29-13-10-3/h37-38,43H,8-19,21-25,27-36H2,1-7H3.
What are the key properties of 6-butyldec-2-ynyl 8-hydroxy-2,2,14,14-tetramethyl-15-nonylsulfanyl-15-oxopentadecanoate?
6-butyldec-2-ynyl 8-hydroxy-2,2,14,14-tetramethyl-15-nonylsulfanyl-15-oxopentadecanoate has a molecular weight of 679.15 g/mol, XLogP of 12.63, 31 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyldec-2-ynyl 8-hydroxy-2,2,14,14-tetramethyl-15-nonylsulfanyl-15-oxopentadecanoate is sourced from PubChem (CID 170363598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).