8-[bis(5-hydroxypentyl)amino]-4-prop-2-enyloct-1-en-4-ol

C21H41NO3 — CID 87691606

IUPAC8-[bis(5-hydroxypentyl)amino]-4-prop-2-enyloct-1-en-4-ol
SMILESC=CCC(O)(CC=C)CCCCN(CCCCCO)CCCCCO
InChIInChI=1S/C21H41NO3/c1-3-13-21(25,14-4-2)15-7-10-18-22(16-8-5-11-19-23)17-9-6-12-20-24/h3-4,23-25H,1-2,5-20H2
InChIKeyNVCCSFHGEAZCIT-UHFFFAOYSA-N
MW355.56 g/mol
LogP3.67
Rot. Bonds19

About 8-[bis(5-hydroxypentyl)amino]-4-prop-2-enyloct-1-en-4-ol

8-[bis(5-hydroxypentyl)amino]-4-prop-2-enyloct-1-en-4-ol (PubChem CID 87691606) has the molecular formula C21H41NO3 and a molecular weight of 355.56 g/mol. Its IUPAC name is 8-[bis(5-hydroxypentyl)amino]-4-prop-2-enyloct-1-en-4-ol.

Molecular Properties

Compound Name8-[bis(5-hydroxypentyl)amino]-4-prop-2-enyloct-1-en-4-ol
PubChem CID87691606
Molecular FormulaC21H41NO3
Molecular Weight355.56 g/mol
Exact Mass355.31
IUPAC Name8-[bis(5-hydroxypentyl)amino]-4-prop-2-enyloct-1-en-4-ol
SMILESC=CCC(O)(CC=C)CCCCN(CCCCCO)CCCCCO
InChIInChI=1S/C21H41NO3/c1-3-13-21(25,14-4-2)15-7-10-18-22(16-8-5-11-19-23)17-9-6-12-20-24/h3-4,23-25H,1-2,5-20H2
InChIKeyNVCCSFHGEAZCIT-UHFFFAOYSA-N
XLogP3.67
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.56
LogP ≤ 53.67
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 8-[bis(5-hydroxypentyl)amino]-4-prop-2-enyloct-1-en-4-ol?
The IUPAC name of 8-[bis(5-hydroxypentyl)amino]-4-prop-2-enyloct-1-en-4-ol (CID 87691606) is 8-[bis(5-hydroxypentyl)amino]-4-prop-2-enyloct-1-en-4-ol.
What is the SMILES notation for 8-[bis(5-hydroxypentyl)amino]-4-prop-2-enyloct-1-en-4-ol?
The canonical SMILES for 8-[bis(5-hydroxypentyl)amino]-4-prop-2-enyloct-1-en-4-ol is C=CCC(O)(CC=C)CCCCN(CCCCCO)CCCCCO.
What is the InChIKey of 8-[bis(5-hydroxypentyl)amino]-4-prop-2-enyloct-1-en-4-ol?
The InChIKey is NVCCSFHGEAZCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO3/c1-3-13-21(25,14-4-2)15-7-10-18-22(16-8-5-11-19-23)17-9-6-12-20-24/h3-4,23-25H,1-2,5-20H2.
What are the key properties of 8-[bis(5-hydroxypentyl)amino]-4-prop-2-enyloct-1-en-4-ol?
8-[bis(5-hydroxypentyl)amino]-4-prop-2-enyloct-1-en-4-ol has a molecular weight of 355.56 g/mol, XLogP of 3.67, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[bis(5-hydroxypentyl)amino]-4-prop-2-enyloct-1-en-4-ol is sourced from PubChem (CID 87691606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).