4-[1-(4-hydroxybutan-2-ylamino)ethyl]hepta-1,6-dien-4-ol

C13H25NO2 — CID 56852463

IUPAC4-[1-(4-hydroxybutan-2-ylamino)ethyl]hepta-1,6-dien-4-ol
SMILESC=CCC(O)(CC=C)C(C)NC(C)CCO
InChIInChI=1S/C13H25NO2/c1-5-8-13(16,9-6-2)12(4)14-11(3)7-10-15/h5-6,11-12,14-16H,1-2,7-10H2,3-4H3
InChIKeyFFVDVVSGMOMJDU-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.62
Rot. Bonds9

About 4-[1-(4-hydroxybutan-2-ylamino)ethyl]hepta-1,6-dien-4-ol

4-[1-(4-hydroxybutan-2-ylamino)ethyl]hepta-1,6-dien-4-ol (PubChem CID 56852463) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 4-[1-(4-hydroxybutan-2-ylamino)ethyl]hepta-1,6-dien-4-ol.

Molecular Properties

Compound Name4-[1-(4-hydroxybutan-2-ylamino)ethyl]hepta-1,6-dien-4-ol
PubChem CID56852463
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name4-[1-(4-hydroxybutan-2-ylamino)ethyl]hepta-1,6-dien-4-ol
SMILESC=CCC(O)(CC=C)C(C)NC(C)CCO
InChIInChI=1S/C13H25NO2/c1-5-8-13(16,9-6-2)12(4)14-11(3)7-10-15/h5-6,11-12,14-16H,1-2,7-10H2,3-4H3
InChIKeyFFVDVVSGMOMJDU-UHFFFAOYSA-N
XLogP1.62
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-hydroxybutan-2-ylamino)ethyl]hepta-1,6-dien-4-ol?
The IUPAC name of 4-[1-(4-hydroxybutan-2-ylamino)ethyl]hepta-1,6-dien-4-ol (CID 56852463) is 4-[1-(4-hydroxybutan-2-ylamino)ethyl]hepta-1,6-dien-4-ol.
What is the SMILES notation for 4-[1-(4-hydroxybutan-2-ylamino)ethyl]hepta-1,6-dien-4-ol?
The canonical SMILES for 4-[1-(4-hydroxybutan-2-ylamino)ethyl]hepta-1,6-dien-4-ol is C=CCC(O)(CC=C)C(C)NC(C)CCO.
What is the InChIKey of 4-[1-(4-hydroxybutan-2-ylamino)ethyl]hepta-1,6-dien-4-ol?
The InChIKey is FFVDVVSGMOMJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-5-8-13(16,9-6-2)12(4)14-11(3)7-10-15/h5-6,11-12,14-16H,1-2,7-10H2,3-4H3.
What are the key properties of 4-[1-(4-hydroxybutan-2-ylamino)ethyl]hepta-1,6-dien-4-ol?
4-[1-(4-hydroxybutan-2-ylamino)ethyl]hepta-1,6-dien-4-ol has a molecular weight of 227.35 g/mol, XLogP of 1.62, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-hydroxybutan-2-ylamino)ethyl]hepta-1,6-dien-4-ol is sourced from PubChem (CID 56852463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).