(Z)-1-[4-(2,3-dihydroxypropyl)piperazin-1-yl]octadec-9-en-1-one

C25H48N2O3 — CID 146264993

IUPAC(Z)-1-[4-(2,3-dihydroxypropyl)piperazin-1-yl]octadec-9-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N1CCN(CC(O)CO)CC1
InChIInChI=1S/C25H48N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(30)27-20-18-26(19-21-27)22-24(29)23-28/h9-10,24,28-29H,2-8,11-23H2,1H3/b10-9-
InChIKeySFVRZDHIAKOOKJ-KTKRTIGZSA-N
MW424.67 g/mol
LogP4.52
Rot. Bonds18

About (Z)-1-[4-(2,3-dihydroxypropyl)piperazin-1-yl]octadec-9-en-1-one

(Z)-1-[4-(2,3-dihydroxypropyl)piperazin-1-yl]octadec-9-en-1-one (PubChem CID 146264993) has the molecular formula C25H48N2O3 and a molecular weight of 424.67 g/mol. Its IUPAC name is (Z)-1-[4-(2,3-dihydroxypropyl)piperazin-1-yl]octadec-9-en-1-one.

Molecular Properties

Compound Name(Z)-1-[4-(2,3-dihydroxypropyl)piperazin-1-yl]octadec-9-en-1-one
PubChem CID146264993
Molecular FormulaC25H48N2O3
Molecular Weight424.67 g/mol
Exact Mass424.37
IUPAC Name(Z)-1-[4-(2,3-dihydroxypropyl)piperazin-1-yl]octadec-9-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N1CCN(CC(O)CO)CC1
InChIInChI=1S/C25H48N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(30)27-20-18-26(19-21-27)22-24(29)23-28/h9-10,24,28-29H,2-8,11-23H2,1H3/b10-9-
InChIKeySFVRZDHIAKOOKJ-KTKRTIGZSA-N
XLogP4.52
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.67
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[4-(2,3-dihydroxypropyl)piperazin-1-yl]octadec-9-en-1-one?
The IUPAC name of (Z)-1-[4-(2,3-dihydroxypropyl)piperazin-1-yl]octadec-9-en-1-one (CID 146264993) is (Z)-1-[4-(2,3-dihydroxypropyl)piperazin-1-yl]octadec-9-en-1-one.
What is the SMILES notation for (Z)-1-[4-(2,3-dihydroxypropyl)piperazin-1-yl]octadec-9-en-1-one?
The canonical SMILES for (Z)-1-[4-(2,3-dihydroxypropyl)piperazin-1-yl]octadec-9-en-1-one is CCCCCCCC/C=C\CCCCCCCC(=O)N1CCN(CC(O)CO)CC1.
What is the InChIKey of (Z)-1-[4-(2,3-dihydroxypropyl)piperazin-1-yl]octadec-9-en-1-one?
The InChIKey is SFVRZDHIAKOOKJ-KTKRTIGZSA-N. The full InChI is InChI=1S/C25H48N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(30)27-20-18-26(19-21-27)22-24(29)23-28/h9-10,24,28-29H,2-8,11-23H2,1H3/b10-9-.
What are the key properties of (Z)-1-[4-(2,3-dihydroxypropyl)piperazin-1-yl]octadec-9-en-1-one?
(Z)-1-[4-(2,3-dihydroxypropyl)piperazin-1-yl]octadec-9-en-1-one has a molecular weight of 424.67 g/mol, XLogP of 4.52, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-(2,3-dihydroxypropyl)piperazin-1-yl]octadec-9-en-1-one is sourced from PubChem (CID 146264993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).