9-[bis(6-hydroxy-6-prop-2-enylnon-8-enyl)amino]-4-prop-2-enylnon-1-en-4-ol

C36H63NO3 — CID 87690906

IUPAC9-[bis(6-hydroxy-6-prop-2-enylnon-8-enyl)amino]-4-prop-2-enylnon-1-en-4-ol
SMILESC=CCC(O)(CC=C)CCCCCN(CCCCCC(O)(CC=C)CC=C)CCCCCC(O)(CC=C)CC=C
InChIInChI=1S/C36H63NO3/c1-7-22-34(38,23-8-2)28-16-13-19-31-37(32-20-14-17-29-35(39,24-9-3)25-10-4)33-21-15-18-30-36(40,26-11-5)27-12-6/h7-12,38-40H,1-6,13-33H2
InChIKeyZWLILRQOZWLENI-UHFFFAOYSA-N
MW557.90 g/mol
LogP8.62
Rot. Bonds30

About 9-[bis(6-hydroxy-6-prop-2-enylnon-8-enyl)amino]-4-prop-2-enylnon-1-en-4-ol

9-[bis(6-hydroxy-6-prop-2-enylnon-8-enyl)amino]-4-prop-2-enylnon-1-en-4-ol (PubChem CID 87690906) has the molecular formula C36H63NO3 and a molecular weight of 557.90 g/mol. Its IUPAC name is 9-[bis(6-hydroxy-6-prop-2-enylnon-8-enyl)amino]-4-prop-2-enylnon-1-en-4-ol.

Molecular Properties

Compound Name9-[bis(6-hydroxy-6-prop-2-enylnon-8-enyl)amino]-4-prop-2-enylnon-1-en-4-ol
PubChem CID87690906
Molecular FormulaC36H63NO3
Molecular Weight557.90 g/mol
Exact Mass557.48
IUPAC Name9-[bis(6-hydroxy-6-prop-2-enylnon-8-enyl)amino]-4-prop-2-enylnon-1-en-4-ol
SMILESC=CCC(O)(CC=C)CCCCCN(CCCCCC(O)(CC=C)CC=C)CCCCCC(O)(CC=C)CC=C
InChIInChI=1S/C36H63NO3/c1-7-22-34(38,23-8-2)28-16-13-19-31-37(32-20-14-17-29-35(39,24-9-3)25-10-4)33-21-15-18-30-36(40,26-11-5)27-12-6/h7-12,38-40H,1-6,13-33H2
InChIKeyZWLILRQOZWLENI-UHFFFAOYSA-N
XLogP8.62
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.90
LogP ≤ 58.62
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 9-[bis(6-hydroxy-6-prop-2-enylnon-8-enyl)amino]-4-prop-2-enylnon-1-en-4-ol?
The IUPAC name of 9-[bis(6-hydroxy-6-prop-2-enylnon-8-enyl)amino]-4-prop-2-enylnon-1-en-4-ol (CID 87690906) is 9-[bis(6-hydroxy-6-prop-2-enylnon-8-enyl)amino]-4-prop-2-enylnon-1-en-4-ol.
What is the SMILES notation for 9-[bis(6-hydroxy-6-prop-2-enylnon-8-enyl)amino]-4-prop-2-enylnon-1-en-4-ol?
The canonical SMILES for 9-[bis(6-hydroxy-6-prop-2-enylnon-8-enyl)amino]-4-prop-2-enylnon-1-en-4-ol is C=CCC(O)(CC=C)CCCCCN(CCCCCC(O)(CC=C)CC=C)CCCCCC(O)(CC=C)CC=C.
What is the InChIKey of 9-[bis(6-hydroxy-6-prop-2-enylnon-8-enyl)amino]-4-prop-2-enylnon-1-en-4-ol?
The InChIKey is ZWLILRQOZWLENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H63NO3/c1-7-22-34(38,23-8-2)28-16-13-19-31-37(32-20-14-17-29-35(39,24-9-3)25-10-4)33-21-15-18-30-36(40,26-11-5)27-12-6/h7-12,38-40H,1-6,13-33H2.
What are the key properties of 9-[bis(6-hydroxy-6-prop-2-enylnon-8-enyl)amino]-4-prop-2-enylnon-1-en-4-ol?
9-[bis(6-hydroxy-6-prop-2-enylnon-8-enyl)amino]-4-prop-2-enylnon-1-en-4-ol has a molecular weight of 557.90 g/mol, XLogP of 8.62, 30 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[bis(6-hydroxy-6-prop-2-enylnon-8-enyl)amino]-4-prop-2-enylnon-1-en-4-ol is sourced from PubChem (CID 87690906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).