(Z)-2,3-bis(16-methylheptadecyl)but-2-enedioic acid;bis(16-methylheptadecyl) 2-hydroxybutanedioate

C80H154O9 — CID 175727196

IUPAC(Z)-2,3-bis(16-methylheptadecyl)but-2-enedioic acid;bis(16-methylheptadecyl) 2-hydroxybutanedioate
SMILESCC(C)CCCCCCCCCCCCCCC/C(C(=O)O)=C(\CCCCCCCCCCCCCCCC(C)C)C(=O)O.CC(C)CCCCCCCCCCCCCCCOC(=O)CC(O)C(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C40H78O5.C40H76O4/c1-36(2)31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-44-39(42)35-38(41)40(43)45-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-37(3)4;1-35(2)31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-37(39(41)42)38(40(43)44)34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36(3)4/h36-38,41H,5-35H2,1-4H3;35-36H,5-34H2,1-4H3,(H,41,42)(H,43,44)/b;38-37-
InChIKeyZOMBELCMLVYBJT-OXCGUXRTSA-N
MW1260.10 g/mol
LogP25.53
Rot. Bonds69

About (Z)-2,3-bis(16-methylheptadecyl)but-2-enedioic acid;bis(16-methylheptadecyl) 2-hydroxybutanedioate

(Z)-2,3-bis(16-methylheptadecyl)but-2-enedioic acid;bis(16-methylheptadecyl) 2-hydroxybutanedioate (PubChem CID 175727196) has the molecular formula C80H154O9 and a molecular weight of 1260.10 g/mol. Its IUPAC name is (Z)-2,3-bis(16-methylheptadecyl)but-2-enedioic acid;bis(16-methylheptadecyl) 2-hydroxybutanedioate.

Molecular Properties

Compound Name(Z)-2,3-bis(16-methylheptadecyl)but-2-enedioic acid;bis(16-methylheptadecyl) 2-hydroxybutanedioate
PubChem CID175727196
Molecular FormulaC80H154O9
Molecular Weight1260.10 g/mol
Exact Mass1259.16
IUPAC Name(Z)-2,3-bis(16-methylheptadecyl)but-2-enedioic acid;bis(16-methylheptadecyl) 2-hydroxybutanedioate
SMILESCC(C)CCCCCCCCCCCCCCC/C(C(=O)O)=C(\CCCCCCCCCCCCCCCC(C)C)C(=O)O.CC(C)CCCCCCCCCCCCCCCOC(=O)CC(O)C(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C40H78O5.C40H76O4/c1-36(2)31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-44-39(42)35-38(41)40(43)45-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-37(3)4;1-35(2)31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-37(39(41)42)38(40(43)44)34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36(3)4/h36-38,41H,5-35H2,1-4H3;35-36H,5-34H2,1-4H3,(H,41,42)(H,43,44)/b;38-37-
InChIKeyZOMBELCMLVYBJT-OXCGUXRTSA-N
XLogP25.53
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds69
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001260.10
LogP ≤ 525.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(7-methyloctyl) 2-hydroxybutanedioate
CID 89400696
bis(16-methylheptadecyl) 2-hydroxybutanedioate;octadecyl hexadecanoate
CID 174957190
10-methylundecyl 9-methyldecanoate
CID 139914472
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194
12-methyltridecyl 11-methyldodecanoate
CID 118937186

Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-bis(16-methylheptadecyl)but-2-enedioic acid;bis(16-methylheptadecyl) 2-hydroxybutanedioate?
The IUPAC name of (Z)-2,3-bis(16-methylheptadecyl)but-2-enedioic acid;bis(16-methylheptadecyl) 2-hydroxybutanedioate (CID 175727196) is (Z)-2,3-bis(16-methylheptadecyl)but-2-enedioic acid;bis(16-methylheptadecyl) 2-hydroxybutanedioate.
What is the SMILES notation for (Z)-2,3-bis(16-methylheptadecyl)but-2-enedioic acid;bis(16-methylheptadecyl) 2-hydroxybutanedioate?
The canonical SMILES for (Z)-2,3-bis(16-methylheptadecyl)but-2-enedioic acid;bis(16-methylheptadecyl) 2-hydroxybutanedioate is CC(C)CCCCCCCCCCCCCCC/C(C(=O)O)=C(\CCCCCCCCCCCCCCCC(C)C)C(=O)O.CC(C)CCCCCCCCCCCCCCCOC(=O)CC(O)C(=O)OCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of (Z)-2,3-bis(16-methylheptadecyl)but-2-enedioic acid;bis(16-methylheptadecyl) 2-hydroxybutanedioate?
The InChIKey is ZOMBELCMLVYBJT-OXCGUXRTSA-N. The full InChI is InChI=1S/C40H78O5.C40H76O4/c1-36(2)31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-44-39(42)35-38(41)40(43)45-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-37(3)4;1-35(2)31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-37(39(41)42)38(40(43)44)34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36(3)4/h36-38,41H,5-35H2,1-4H3;35-36H,5-34H2,1-4H3,(H,41,42)(H,43,44)/b;38-37-.
What are the key properties of (Z)-2,3-bis(16-methylheptadecyl)but-2-enedioic acid;bis(16-methylheptadecyl) 2-hydroxybutanedioate?
(Z)-2,3-bis(16-methylheptadecyl)but-2-enedioic acid;bis(16-methylheptadecyl) 2-hydroxybutanedioate has a molecular weight of 1260.10 g/mol, XLogP of 25.53, 69 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-bis(16-methylheptadecyl)but-2-enedioic acid;bis(16-methylheptadecyl) 2-hydroxybutanedioate is sourced from PubChem (CID 175727196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).