(Z)-1-(dimethylamino)-2-[(Z)-octadec-9-enyl]henicos-12-ene-1,3-diol

C41H81NO2 — CID 87730743

IUPAC(Z)-1-(dimethylamino)-2-[(Z)-octadec-9-enyl]henicos-12-ene-1,3-diol
SMILESCCCCCCCC/C=C\CCCCCCCCC(O)C(CCCCCCCC/C=C\CCCCCCCC)C(O)N(C)C
InChIInChI=1S/C41H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(41(44)42(3)4)40(43)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,39-41,43-44H,5-18,23-38H2,1-4H3/b21-19-,22-20-
InChIKeyXUJUMNDUEXXHNA-WRBBJXAJSA-N
MW620.10 g/mol
LogP12.70
Rot. Bonds35

About (Z)-1-(dimethylamino)-2-[(Z)-octadec-9-enyl]henicos-12-ene-1,3-diol

(Z)-1-(dimethylamino)-2-[(Z)-octadec-9-enyl]henicos-12-ene-1,3-diol (PubChem CID 87730743) has the molecular formula C41H81NO2 and a molecular weight of 620.10 g/mol. Its IUPAC name is (Z)-1-(dimethylamino)-2-[(Z)-octadec-9-enyl]henicos-12-ene-1,3-diol.

Molecular Properties

Compound Name(Z)-1-(dimethylamino)-2-[(Z)-octadec-9-enyl]henicos-12-ene-1,3-diol
PubChem CID87730743
Molecular FormulaC41H81NO2
Molecular Weight620.10 g/mol
Exact Mass619.63
IUPAC Name(Z)-1-(dimethylamino)-2-[(Z)-octadec-9-enyl]henicos-12-ene-1,3-diol
SMILESCCCCCCCC/C=C\CCCCCCCCC(O)C(CCCCCCCC/C=C\CCCCCCCC)C(O)N(C)C
InChIInChI=1S/C41H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(41(44)42(3)4)40(43)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,39-41,43-44H,5-18,23-38H2,1-4H3/b21-19-,22-20-
InChIKeyXUJUMNDUEXXHNA-WRBBJXAJSA-N
XLogP12.70
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.10
LogP ≤ 512.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(dimethylamino)-2-[(Z)-octadec-9-enyl]henicos-12-ene-1,3-diol?
The IUPAC name of (Z)-1-(dimethylamino)-2-[(Z)-octadec-9-enyl]henicos-12-ene-1,3-diol (CID 87730743) is (Z)-1-(dimethylamino)-2-[(Z)-octadec-9-enyl]henicos-12-ene-1,3-diol.
What is the SMILES notation for (Z)-1-(dimethylamino)-2-[(Z)-octadec-9-enyl]henicos-12-ene-1,3-diol?
The canonical SMILES for (Z)-1-(dimethylamino)-2-[(Z)-octadec-9-enyl]henicos-12-ene-1,3-diol is CCCCCCCC/C=C\CCCCCCCCC(O)C(CCCCCCCC/C=C\CCCCCCCC)C(O)N(C)C.
What is the InChIKey of (Z)-1-(dimethylamino)-2-[(Z)-octadec-9-enyl]henicos-12-ene-1,3-diol?
The InChIKey is XUJUMNDUEXXHNA-WRBBJXAJSA-N. The full InChI is InChI=1S/C41H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(41(44)42(3)4)40(43)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,39-41,43-44H,5-18,23-38H2,1-4H3/b21-19-,22-20-.
What are the key properties of (Z)-1-(dimethylamino)-2-[(Z)-octadec-9-enyl]henicos-12-ene-1,3-diol?
(Z)-1-(dimethylamino)-2-[(Z)-octadec-9-enyl]henicos-12-ene-1,3-diol has a molecular weight of 620.10 g/mol, XLogP of 12.70, 35 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(dimethylamino)-2-[(Z)-octadec-9-enyl]henicos-12-ene-1,3-diol is sourced from PubChem (CID 87730743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).