N-(2,3-dihydroxypropyl)-3,7,11-trimethyldodeca-2,6,10-trienamide

C18H31NO3 — CID 54542425

IUPACN-(2,3-dihydroxypropyl)-3,7,11-trimethyldodeca-2,6,10-trienamide
SMILESCC(C)=CCCC(C)=CCCC(C)=CC(=O)NCC(O)CO
InChIInChI=1S/C18H31NO3/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-18(22)19-12-17(21)13-20/h7,9,11,17,20-21H,5-6,8,10,12-13H2,1-4H3,(H,19,22)
InChIKeyZEEBSAACJIOVBH-UHFFFAOYSA-N
MW309.45 g/mol
LogP2.88
Rot. Bonds10

About N-(2,3-dihydroxypropyl)-3,7,11-trimethyldodeca-2,6,10-trienamide

N-(2,3-dihydroxypropyl)-3,7,11-trimethyldodeca-2,6,10-trienamide (PubChem CID 54542425) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-3,7,11-trimethyldodeca-2,6,10-trienamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-3,7,11-trimethyldodeca-2,6,10-trienamide
PubChem CID54542425
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC NameN-(2,3-dihydroxypropyl)-3,7,11-trimethyldodeca-2,6,10-trienamide
SMILESCC(C)=CCCC(C)=CCCC(C)=CC(=O)NCC(O)CO
InChIInChI=1S/C18H31NO3/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-18(22)19-12-17(21)13-20/h7,9,11,17,20-21H,5-6,8,10,12-13H2,1-4H3,(H,19,22)
InChIKeyZEEBSAACJIOVBH-UHFFFAOYSA-N
XLogP2.88
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-3,7,11-trimethyldodeca-2,6,10-trienamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-3,7,11-trimethyldodeca-2,6,10-trienamide (CID 54542425) is N-(2,3-dihydroxypropyl)-3,7,11-trimethyldodeca-2,6,10-trienamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-3,7,11-trimethyldodeca-2,6,10-trienamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-3,7,11-trimethyldodeca-2,6,10-trienamide is CC(C)=CCCC(C)=CCCC(C)=CC(=O)NCC(O)CO.
What is the InChIKey of N-(2,3-dihydroxypropyl)-3,7,11-trimethyldodeca-2,6,10-trienamide?
The InChIKey is ZEEBSAACJIOVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-18(22)19-12-17(21)13-20/h7,9,11,17,20-21H,5-6,8,10,12-13H2,1-4H3,(H,19,22).
What are the key properties of N-(2,3-dihydroxypropyl)-3,7,11-trimethyldodeca-2,6,10-trienamide?
N-(2,3-dihydroxypropyl)-3,7,11-trimethyldodeca-2,6,10-trienamide has a molecular weight of 309.45 g/mol, XLogP of 2.88, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-3,7,11-trimethyldodeca-2,6,10-trienamide is sourced from PubChem (CID 54542425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).