4-[2-[(3-hydroxy-3-prop-2-enylhex-5-enyl)amino]ethyl]hepta-1,6-dien-4-ol

C18H31NO2 — CID 87691762

IUPAC4-[2-[(3-hydroxy-3-prop-2-enylhex-5-enyl)amino]ethyl]hepta-1,6-dien-4-ol
SMILESC=CCC(O)(CC=C)CCNCCC(O)(CC=C)CC=C
InChIInChI=1S/C18H31NO2/c1-5-9-17(20,10-6-2)13-15-19-16-14-18(21,11-7-3)12-8-4/h5-8,19-21H,1-4,9-16H2
InChIKeyMOIXZYGLBAHPBC-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.12
Rot. Bonds14

About 4-[2-[(3-hydroxy-3-prop-2-enylhex-5-enyl)amino]ethyl]hepta-1,6-dien-4-ol

4-[2-[(3-hydroxy-3-prop-2-enylhex-5-enyl)amino]ethyl]hepta-1,6-dien-4-ol (PubChem CID 87691762) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 4-[2-[(3-hydroxy-3-prop-2-enylhex-5-enyl)amino]ethyl]hepta-1,6-dien-4-ol.

Molecular Properties

Compound Name4-[2-[(3-hydroxy-3-prop-2-enylhex-5-enyl)amino]ethyl]hepta-1,6-dien-4-ol
PubChem CID87691762
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name4-[2-[(3-hydroxy-3-prop-2-enylhex-5-enyl)amino]ethyl]hepta-1,6-dien-4-ol
SMILESC=CCC(O)(CC=C)CCNCCC(O)(CC=C)CC=C
InChIInChI=1S/C18H31NO2/c1-5-9-17(20,10-6-2)13-15-19-16-14-18(21,11-7-3)12-8-4/h5-8,19-21H,1-4,9-16H2
InChIKeyMOIXZYGLBAHPBC-UHFFFAOYSA-N
XLogP3.12
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.12
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-[2-[(3-hydroxy-3-prop-2-enylhex-5-enyl)amino]ethyl]hepta-1,6-dien-4-ol?
The IUPAC name of 4-[2-[(3-hydroxy-3-prop-2-enylhex-5-enyl)amino]ethyl]hepta-1,6-dien-4-ol (CID 87691762) is 4-[2-[(3-hydroxy-3-prop-2-enylhex-5-enyl)amino]ethyl]hepta-1,6-dien-4-ol.
What is the SMILES notation for 4-[2-[(3-hydroxy-3-prop-2-enylhex-5-enyl)amino]ethyl]hepta-1,6-dien-4-ol?
The canonical SMILES for 4-[2-[(3-hydroxy-3-prop-2-enylhex-5-enyl)amino]ethyl]hepta-1,6-dien-4-ol is C=CCC(O)(CC=C)CCNCCC(O)(CC=C)CC=C.
What is the InChIKey of 4-[2-[(3-hydroxy-3-prop-2-enylhex-5-enyl)amino]ethyl]hepta-1,6-dien-4-ol?
The InChIKey is MOIXZYGLBAHPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-5-9-17(20,10-6-2)13-15-19-16-14-18(21,11-7-3)12-8-4/h5-8,19-21H,1-4,9-16H2.
What are the key properties of 4-[2-[(3-hydroxy-3-prop-2-enylhex-5-enyl)amino]ethyl]hepta-1,6-dien-4-ol?
4-[2-[(3-hydroxy-3-prop-2-enylhex-5-enyl)amino]ethyl]hepta-1,6-dien-4-ol has a molecular weight of 293.45 g/mol, XLogP of 3.12, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-hydroxy-3-prop-2-enylhex-5-enyl)amino]ethyl]hepta-1,6-dien-4-ol is sourced from PubChem (CID 87691762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).