dihexyl (2Z,21Z)-12-[4-(dimethylamino)butanoyloxy]tricosa-2,21-dienedioate

C41H75NO6 — CID 58070037

IUPACdihexyl (2Z,21Z)-12-[4-(dimethylamino)butanoyloxy]tricosa-2,21-dienedioate
SMILESCCCCCCOC(=O)/C=C\CCCCCCCCC(CCCCCCCC/C=C\C(=O)OCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C41H75NO6/c1-5-7-9-27-36-46-39(43)32-25-21-17-13-11-15-19-23-30-38(48-41(45)34-29-35-42(3)4)31-24-20-16-12-14-18-22-26-33-40(44)47-37-28-10-8-6-2/h25-26,32-33,38H,5-24,27-31,34-37H2,1-4H3/b32-25-,33-26-
InChIKeyZTNKKBBADJYZQZ-MKHSXDCDSA-N
MW678.05 g/mol
LogP10.84
Rot. Bonds35

About dihexyl (2Z,21Z)-12-[4-(dimethylamino)butanoyloxy]tricosa-2,21-dienedioate

dihexyl (2Z,21Z)-12-[4-(dimethylamino)butanoyloxy]tricosa-2,21-dienedioate (PubChem CID 58070037) has the molecular formula C41H75NO6 and a molecular weight of 678.05 g/mol. Its IUPAC name is dihexyl (2Z,21Z)-12-[4-(dimethylamino)butanoyloxy]tricosa-2,21-dienedioate.

Molecular Properties

Compound Namedihexyl (2Z,21Z)-12-[4-(dimethylamino)butanoyloxy]tricosa-2,21-dienedioate
PubChem CID58070037
Molecular FormulaC41H75NO6
Molecular Weight678.05 g/mol
Exact Mass677.56
IUPAC Namedihexyl (2Z,21Z)-12-[4-(dimethylamino)butanoyloxy]tricosa-2,21-dienedioate
SMILESCCCCCCOC(=O)/C=C\CCCCCCCCC(CCCCCCCC/C=C\C(=O)OCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C41H75NO6/c1-5-7-9-27-36-46-39(43)32-25-21-17-13-11-15-19-23-30-38(48-41(45)34-29-35-42(3)4)31-24-20-16-12-14-18-22-26-33-40(44)47-37-28-10-8-6-2/h25-26,32-33,38H,5-24,27-31,34-37H2,1-4H3/b32-25-,33-26-
InChIKeyZTNKKBBADJYZQZ-MKHSXDCDSA-N
XLogP10.84
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.05
LogP ≤ 510.84
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dihexyl (2Z,21Z)-12-[4-(dimethylamino)butanoyloxy]tricosa-2,21-dienedioate?
The IUPAC name of dihexyl (2Z,21Z)-12-[4-(dimethylamino)butanoyloxy]tricosa-2,21-dienedioate (CID 58070037) is dihexyl (2Z,21Z)-12-[4-(dimethylamino)butanoyloxy]tricosa-2,21-dienedioate.
What is the SMILES notation for dihexyl (2Z,21Z)-12-[4-(dimethylamino)butanoyloxy]tricosa-2,21-dienedioate?
The canonical SMILES for dihexyl (2Z,21Z)-12-[4-(dimethylamino)butanoyloxy]tricosa-2,21-dienedioate is CCCCCCOC(=O)/C=C\CCCCCCCCC(CCCCCCCC/C=C\C(=O)OCCCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of dihexyl (2Z,21Z)-12-[4-(dimethylamino)butanoyloxy]tricosa-2,21-dienedioate?
The InChIKey is ZTNKKBBADJYZQZ-MKHSXDCDSA-N. The full InChI is InChI=1S/C41H75NO6/c1-5-7-9-27-36-46-39(43)32-25-21-17-13-11-15-19-23-30-38(48-41(45)34-29-35-42(3)4)31-24-20-16-12-14-18-22-26-33-40(44)47-37-28-10-8-6-2/h25-26,32-33,38H,5-24,27-31,34-37H2,1-4H3/b32-25-,33-26-.
What are the key properties of dihexyl (2Z,21Z)-12-[4-(dimethylamino)butanoyloxy]tricosa-2,21-dienedioate?
dihexyl (2Z,21Z)-12-[4-(dimethylamino)butanoyloxy]tricosa-2,21-dienedioate has a molecular weight of 678.05 g/mol, XLogP of 10.84, 35 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl (2Z,21Z)-12-[4-(dimethylamino)butanoyloxy]tricosa-2,21-dienedioate is sourced from PubChem (CID 58070037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).