1-(3,3-dihydroxypropylamino)heptadecan-4-one

C20H41NO3 — CID 87068209

IUPAC1-(3,3-dihydroxypropylamino)heptadecan-4-one
SMILESCCCCCCCCCCCCCC(=O)CCCNCCC(O)O
InChIInChI=1S/C20H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-14-19(22)15-13-17-21-18-16-20(23)24/h20-21,23-24H,2-18H2,1H3
InChIKeyIAGYBBNZTFDHOK-UHFFFAOYSA-N
MW343.55 g/mol
LogP4.33
Rot. Bonds19

About 1-(3,3-dihydroxypropylamino)heptadecan-4-one

1-(3,3-dihydroxypropylamino)heptadecan-4-one (PubChem CID 87068209) has the molecular formula C20H41NO3 and a molecular weight of 343.55 g/mol. Its IUPAC name is 1-(3,3-dihydroxypropylamino)heptadecan-4-one.

Molecular Properties

Compound Name1-(3,3-dihydroxypropylamino)heptadecan-4-one
PubChem CID87068209
Molecular FormulaC20H41NO3
Molecular Weight343.55 g/mol
Exact Mass343.31
IUPAC Name1-(3,3-dihydroxypropylamino)heptadecan-4-one
SMILESCCCCCCCCCCCCCC(=O)CCCNCCC(O)O
InChIInChI=1S/C20H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-14-19(22)15-13-17-21-18-16-20(23)24/h20-21,23-24H,2-18H2,1H3
InChIKeyIAGYBBNZTFDHOK-UHFFFAOYSA-N
XLogP4.33
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.55
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(butylamino)nonadecan-4-one
CID 156784591
3-(pentacosylamino)propane-1,1-diol
CID 87068583
ethane-1,2-diol;1-(4-oxopentadecylamino)pentadecan-4-one
CID 170312287
3-(dodecylamino)propane-1,1-diol;hydrochloride
CID 173003690
3-(nonadecylamino)propane-1,1-diol;hydrochloride
CID 173363692
N-[3-(3,3-dihydroxypropylamino)propyl]hexadecanamide;N-[3-(2-hydroxyethylamino)propyl]hexadecanamide
CID 155339381
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
octacosan-8-one
CID 86052342

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dihydroxypropylamino)heptadecan-4-one?
The IUPAC name of 1-(3,3-dihydroxypropylamino)heptadecan-4-one (CID 87068209) is 1-(3,3-dihydroxypropylamino)heptadecan-4-one.
What is the SMILES notation for 1-(3,3-dihydroxypropylamino)heptadecan-4-one?
The canonical SMILES for 1-(3,3-dihydroxypropylamino)heptadecan-4-one is CCCCCCCCCCCCCC(=O)CCCNCCC(O)O.
What is the InChIKey of 1-(3,3-dihydroxypropylamino)heptadecan-4-one?
The InChIKey is IAGYBBNZTFDHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-14-19(22)15-13-17-21-18-16-20(23)24/h20-21,23-24H,2-18H2,1H3.
What are the key properties of 1-(3,3-dihydroxypropylamino)heptadecan-4-one?
1-(3,3-dihydroxypropylamino)heptadecan-4-one has a molecular weight of 343.55 g/mol, XLogP of 4.33, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dihydroxypropylamino)heptadecan-4-one is sourced from PubChem (CID 87068209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).