2,2-bis[2,22-dimethyl-12-(10-methylundecoxy)tricosan-12-yl]-13-methyl-3-(10-methylundecyl)tetradecane-1,3-diol

C101H204O4 — CID 22624757

IUPAC2,2-bis[2,22-dimethyl-12-(10-methylundecoxy)tricosan-12-yl]-13-methyl-3-(10-methylundecyl)tetradecane-1,3-diol
SMILESCC(C)CCCCCCCCCOC(CCCCCCCCCC(C)C)(CCCCCCCCCC(C)C)C(CO)(C(O)(CCCCCCCCCC(C)C)CCCCCCCCCC(C)C)C(CCCCCCCCCC(C)C)(CCCCCCCCCC(C)C)OCCCCCCCCCC(C)C
InChIInChI=1S/C101H204O4/c1-90(2)73-57-41-25-17-33-49-65-81-98(103,82-66-50-34-18-26-42-58-74-91(3)4)101(89-102,99(83-67-51-35-19-27-43-59-75-92(5)6,84-68-52-36-20-28-44-60-76-93(7)8)104-87-71-55-39-23-31-47-63-79-96(13)14)100(85-69-53-37-21-29-45-61-77-94(9)10,86-70-54-38-22-30-46-62-78-95(11)12)105-88-72-56-40-24-32-48-64-80-97(15)16/h90-97,102-103H,17-89H2,1-16H3
InChIKeyHTCJFZMNWMYAEW-UHFFFAOYSA-N
MW1482.74 g/mol
LogP34.76
Rot. Bonds86

About 2,2-bis[2,22-dimethyl-12-(10-methylundecoxy)tricosan-12-yl]-13-methyl-3-(10-methylundecyl)tetradecane-1,3-diol

2,2-bis[2,22-dimethyl-12-(10-methylundecoxy)tricosan-12-yl]-13-methyl-3-(10-methylundecyl)tetradecane-1,3-diol (PubChem CID 22624757) has the molecular formula C101H204O4 and a molecular weight of 1482.74 g/mol. Its IUPAC name is 2,2-bis[2,22-dimethyl-12-(10-methylundecoxy)tricosan-12-yl]-13-methyl-3-(10-methylundecyl)tetradecane-1,3-diol.

Molecular Properties

Compound Name2,2-bis[2,22-dimethyl-12-(10-methylundecoxy)tricosan-12-yl]-13-methyl-3-(10-methylundecyl)tetradecane-1,3-diol
PubChem CID22624757
Molecular FormulaC101H204O4
Molecular Weight1482.74 g/mol
Exact Mass1481.58
IUPAC Name2,2-bis[2,22-dimethyl-12-(10-methylundecoxy)tricosan-12-yl]-13-methyl-3-(10-methylundecyl)tetradecane-1,3-diol
SMILESCC(C)CCCCCCCCCOC(CCCCCCCCCC(C)C)(CCCCCCCCCC(C)C)C(CO)(C(O)(CCCCCCCCCC(C)C)CCCCCCCCCC(C)C)C(CCCCCCCCCC(C)C)(CCCCCCCCCC(C)C)OCCCCCCCCCC(C)C
InChIInChI=1S/C101H204O4/c1-90(2)73-57-41-25-17-33-49-65-81-98(103,82-66-50-34-18-26-42-58-74-91(3)4)101(89-102,99(83-67-51-35-19-27-43-59-75-92(5)6,84-68-52-36-20-28-44-60-76-93(7)8)104-87-71-55-39-23-31-47-63-79-96(13)14)100(85-69-53-37-21-29-45-61-77-94(9)10,86-70-54-38-22-30-46-62-78-95(11)12)105-88-72-56-40-24-32-48-64-80-97(15)16/h90-97,102-103H,17-89H2,1-16H3
InChIKeyHTCJFZMNWMYAEW-UHFFFAOYSA-N
XLogP34.76
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds86
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001482.74
LogP ≤ 534.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[2,22-dimethyl-12-(10-methylundecoxy)tricosan-12-yl]-13-methyl-3-(10-methylundecyl)tetradecane-1,3-diol?
The IUPAC name of 2,2-bis[2,22-dimethyl-12-(10-methylundecoxy)tricosan-12-yl]-13-methyl-3-(10-methylundecyl)tetradecane-1,3-diol (CID 22624757) is 2,2-bis[2,22-dimethyl-12-(10-methylundecoxy)tricosan-12-yl]-13-methyl-3-(10-methylundecyl)tetradecane-1,3-diol.
What is the SMILES notation for 2,2-bis[2,22-dimethyl-12-(10-methylundecoxy)tricosan-12-yl]-13-methyl-3-(10-methylundecyl)tetradecane-1,3-diol?
The canonical SMILES for 2,2-bis[2,22-dimethyl-12-(10-methylundecoxy)tricosan-12-yl]-13-methyl-3-(10-methylundecyl)tetradecane-1,3-diol is CC(C)CCCCCCCCCOC(CCCCCCCCCC(C)C)(CCCCCCCCCC(C)C)C(CO)(C(O)(CCCCCCCCCC(C)C)CCCCCCCCCC(C)C)C(CCCCCCCCCC(C)C)(CCCCCCCCCC(C)C)OCCCCCCCCCC(C)C.
What is the InChIKey of 2,2-bis[2,22-dimethyl-12-(10-methylundecoxy)tricosan-12-yl]-13-methyl-3-(10-methylundecyl)tetradecane-1,3-diol?
The InChIKey is HTCJFZMNWMYAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C101H204O4/c1-90(2)73-57-41-25-17-33-49-65-81-98(103,82-66-50-34-18-26-42-58-74-91(3)4)101(89-102,99(83-67-51-35-19-27-43-59-75-92(5)6,84-68-52-36-20-28-44-60-76-93(7)8)104-87-71-55-39-23-31-47-63-79-96(13)14)100(85-69-53-37-21-29-45-61-77-94(9)10,86-70-54-38-22-30-46-62-78-95(11)12)105-88-72-56-40-24-32-48-64-80-97(15)16/h90-97,102-103H,17-89H2,1-16H3.
What are the key properties of 2,2-bis[2,22-dimethyl-12-(10-methylundecoxy)tricosan-12-yl]-13-methyl-3-(10-methylundecyl)tetradecane-1,3-diol?
2,2-bis[2,22-dimethyl-12-(10-methylundecoxy)tricosan-12-yl]-13-methyl-3-(10-methylundecyl)tetradecane-1,3-diol has a molecular weight of 1482.74 g/mol, XLogP of 34.76, 86 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[2,22-dimethyl-12-(10-methylundecoxy)tricosan-12-yl]-13-methyl-3-(10-methylundecyl)tetradecane-1,3-diol is sourced from PubChem (CID 22624757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).