3-[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]azetidin-1-yl]propan-1-ol

C42H77NO — CID 129069308

IUPAC3-[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]azetidin-1-yl]propan-1-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)CN(CCCO)C1
InChIInChI=1S/C42H77NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42(40-43(41-42)38-35-39-44)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,44H,3-10,15-16,21-41H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyRQHZGTCLPKRLLA-MAZCIEHSSA-N
MW612.08 g/mol
LogP13.08
Rot. Bonds33

About 3-[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]azetidin-1-yl]propan-1-ol

3-[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]azetidin-1-yl]propan-1-ol (PubChem CID 129069308) has the molecular formula C42H77NO and a molecular weight of 612.08 g/mol. Its IUPAC name is 3-[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]azetidin-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]azetidin-1-yl]propan-1-ol
PubChem CID129069308
Molecular FormulaC42H77NO
Molecular Weight612.08 g/mol
Exact Mass611.60
IUPAC Name3-[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]azetidin-1-yl]propan-1-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)CN(CCCO)C1
InChIInChI=1S/C42H77NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42(40-43(41-42)38-35-39-44)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,44H,3-10,15-16,21-41H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyRQHZGTCLPKRLLA-MAZCIEHSSA-N
XLogP13.08
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.08
LogP ≤ 513.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]azetidin-1-yl]propan-1-ol?
The IUPAC name of 3-[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]azetidin-1-yl]propan-1-ol (CID 129069308) is 3-[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]azetidin-1-yl]propan-1-ol.
What is the SMILES notation for 3-[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]azetidin-1-yl]propan-1-ol?
The canonical SMILES for 3-[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]azetidin-1-yl]propan-1-ol is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)CN(CCCO)C1.
What is the InChIKey of 3-[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]azetidin-1-yl]propan-1-ol?
The InChIKey is RQHZGTCLPKRLLA-MAZCIEHSSA-N. The full InChI is InChI=1S/C42H77NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42(40-43(41-42)38-35-39-44)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,44H,3-10,15-16,21-41H2,1-2H3/b13-11-,14-12-,19-17-,20-18-.
What are the key properties of 3-[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]azetidin-1-yl]propan-1-ol?
3-[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]azetidin-1-yl]propan-1-ol has a molecular weight of 612.08 g/mol, XLogP of 13.08, 33 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]azetidin-1-yl]propan-1-ol is sourced from PubChem (CID 129069308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).