4-[3-[bis(4-hydroxybutyl)amino]propyl]hepta-1,6-dien-4-ol

C18H35NO3 — CID 87691703

IUPAC4-[3-[bis(4-hydroxybutyl)amino]propyl]hepta-1,6-dien-4-ol
SMILESC=CCC(O)(CC=C)CCCN(CCCCO)CCCCO
InChIInChI=1S/C18H35NO3/c1-3-10-18(22,11-4-2)12-9-15-19(13-5-7-16-20)14-6-8-17-21/h3-4,20-22H,1-2,5-17H2
InChIKeyUJZKZQQURQRRLZ-UHFFFAOYSA-N
MW313.48 g/mol
LogP2.50
Rot. Bonds16

About 4-[3-[bis(4-hydroxybutyl)amino]propyl]hepta-1,6-dien-4-ol

4-[3-[bis(4-hydroxybutyl)amino]propyl]hepta-1,6-dien-4-ol (PubChem CID 87691703) has the molecular formula C18H35NO3 and a molecular weight of 313.48 g/mol. Its IUPAC name is 4-[3-[bis(4-hydroxybutyl)amino]propyl]hepta-1,6-dien-4-ol.

Molecular Properties

Compound Name4-[3-[bis(4-hydroxybutyl)amino]propyl]hepta-1,6-dien-4-ol
PubChem CID87691703
Molecular FormulaC18H35NO3
Molecular Weight313.48 g/mol
Exact Mass313.26
IUPAC Name4-[3-[bis(4-hydroxybutyl)amino]propyl]hepta-1,6-dien-4-ol
SMILESC=CCC(O)(CC=C)CCCN(CCCCO)CCCCO
InChIInChI=1S/C18H35NO3/c1-3-10-18(22,11-4-2)12-9-15-19(13-5-7-16-20)14-6-8-17-21/h3-4,20-22H,1-2,5-17H2
InChIKeyUJZKZQQURQRRLZ-UHFFFAOYSA-N
XLogP2.50
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.48
LogP ≤ 52.50
H-Bond Donors ≤ 53
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 4-[3-[bis(4-hydroxybutyl)amino]propyl]hepta-1,6-dien-4-ol?
The IUPAC name of 4-[3-[bis(4-hydroxybutyl)amino]propyl]hepta-1,6-dien-4-ol (CID 87691703) is 4-[3-[bis(4-hydroxybutyl)amino]propyl]hepta-1,6-dien-4-ol.
What is the SMILES notation for 4-[3-[bis(4-hydroxybutyl)amino]propyl]hepta-1,6-dien-4-ol?
The canonical SMILES for 4-[3-[bis(4-hydroxybutyl)amino]propyl]hepta-1,6-dien-4-ol is C=CCC(O)(CC=C)CCCN(CCCCO)CCCCO.
What is the InChIKey of 4-[3-[bis(4-hydroxybutyl)amino]propyl]hepta-1,6-dien-4-ol?
The InChIKey is UJZKZQQURQRRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO3/c1-3-10-18(22,11-4-2)12-9-15-19(13-5-7-16-20)14-6-8-17-21/h3-4,20-22H,1-2,5-17H2.
What are the key properties of 4-[3-[bis(4-hydroxybutyl)amino]propyl]hepta-1,6-dien-4-ol?
4-[3-[bis(4-hydroxybutyl)amino]propyl]hepta-1,6-dien-4-ol has a molecular weight of 313.48 g/mol, XLogP of 2.50, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[bis(4-hydroxybutyl)amino]propyl]hepta-1,6-dien-4-ol is sourced from PubChem (CID 87691703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).