4-[3-[(4-hydroxy-4-prop-2-enylhept-6-enyl)amino]propyl]hepta-1,6-dien-4-ol

C20H35NO2 — CID 87691664

IUPAC4-[3-[(4-hydroxy-4-prop-2-enylhept-6-enyl)amino]propyl]hepta-1,6-dien-4-ol
SMILESC=CCC(O)(CC=C)CCCNCCCC(O)(CC=C)CC=C
InChIInChI=1S/C20H35NO2/c1-5-11-19(22,12-6-2)15-9-17-21-18-10-16-20(23,13-7-3)14-8-4/h5-8,21-23H,1-4,9-18H2
InChIKeyBBPUUHGCASCAPZ-UHFFFAOYSA-N
MW321.51 g/mol
LogP3.90
Rot. Bonds16

About 4-[3-[(4-hydroxy-4-prop-2-enylhept-6-enyl)amino]propyl]hepta-1,6-dien-4-ol

4-[3-[(4-hydroxy-4-prop-2-enylhept-6-enyl)amino]propyl]hepta-1,6-dien-4-ol (PubChem CID 87691664) has the molecular formula C20H35NO2 and a molecular weight of 321.51 g/mol. Its IUPAC name is 4-[3-[(4-hydroxy-4-prop-2-enylhept-6-enyl)amino]propyl]hepta-1,6-dien-4-ol.

Molecular Properties

Compound Name4-[3-[(4-hydroxy-4-prop-2-enylhept-6-enyl)amino]propyl]hepta-1,6-dien-4-ol
PubChem CID87691664
Molecular FormulaC20H35NO2
Molecular Weight321.51 g/mol
Exact Mass321.27
IUPAC Name4-[3-[(4-hydroxy-4-prop-2-enylhept-6-enyl)amino]propyl]hepta-1,6-dien-4-ol
SMILESC=CCC(O)(CC=C)CCCNCCCC(O)(CC=C)CC=C
InChIInChI=1S/C20H35NO2/c1-5-11-19(22,12-6-2)15-9-17-21-18-10-16-20(23,13-7-3)14-8-4/h5-8,21-23H,1-4,9-18H2
InChIKeyBBPUUHGCASCAPZ-UHFFFAOYSA-N
XLogP3.90
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(4-hydroxy-4-prop-2-enylhept-6-enyl)amino]propyl]hepta-1,6-dien-4-ol?
The IUPAC name of 4-[3-[(4-hydroxy-4-prop-2-enylhept-6-enyl)amino]propyl]hepta-1,6-dien-4-ol (CID 87691664) is 4-[3-[(4-hydroxy-4-prop-2-enylhept-6-enyl)amino]propyl]hepta-1,6-dien-4-ol.
What is the SMILES notation for 4-[3-[(4-hydroxy-4-prop-2-enylhept-6-enyl)amino]propyl]hepta-1,6-dien-4-ol?
The canonical SMILES for 4-[3-[(4-hydroxy-4-prop-2-enylhept-6-enyl)amino]propyl]hepta-1,6-dien-4-ol is C=CCC(O)(CC=C)CCCNCCCC(O)(CC=C)CC=C.
What is the InChIKey of 4-[3-[(4-hydroxy-4-prop-2-enylhept-6-enyl)amino]propyl]hepta-1,6-dien-4-ol?
The InChIKey is BBPUUHGCASCAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO2/c1-5-11-19(22,12-6-2)15-9-17-21-18-10-16-20(23,13-7-3)14-8-4/h5-8,21-23H,1-4,9-18H2.
What are the key properties of 4-[3-[(4-hydroxy-4-prop-2-enylhept-6-enyl)amino]propyl]hepta-1,6-dien-4-ol?
4-[3-[(4-hydroxy-4-prop-2-enylhept-6-enyl)amino]propyl]hepta-1,6-dien-4-ol has a molecular weight of 321.51 g/mol, XLogP of 3.90, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-hydroxy-4-prop-2-enylhept-6-enyl)amino]propyl]hepta-1,6-dien-4-ol is sourced from PubChem (CID 87691664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).