N-(2-butyl-2-hydroxyoctyl)pentadeca-2,4,6,10,12-pentaenamide

C27H45NO2 — CID 150083010

IUPACN-(2-butyl-2-hydroxyoctyl)pentadeca-2,4,6,10,12-pentaenamide
SMILESCCC=CC=CCCC=CC=CC=CC(=O)NCC(O)(CCCC)CCCCCC
InChIInChI=1S/C27H45NO2/c1-4-7-10-12-13-14-15-16-17-18-19-20-22-26(29)28-25-27(30,23-9-6-3)24-21-11-8-5-2/h7,10,12-13,16-20,22,30H,4-6,8-9,11,14-15,21,23-25H2,1-3H3,(H,28,29)
InChIKeyDRQQGOPFVUUTDZ-UHFFFAOYSA-N
MW415.66 g/mol
LogP6.97
Rot. Bonds18

About N-(2-butyl-2-hydroxyoctyl)pentadeca-2,4,6,10,12-pentaenamide

N-(2-butyl-2-hydroxyoctyl)pentadeca-2,4,6,10,12-pentaenamide (PubChem CID 150083010) has the molecular formula C27H45NO2 and a molecular weight of 415.66 g/mol. Its IUPAC name is N-(2-butyl-2-hydroxyoctyl)pentadeca-2,4,6,10,12-pentaenamide.

Molecular Properties

Compound NameN-(2-butyl-2-hydroxyoctyl)pentadeca-2,4,6,10,12-pentaenamide
PubChem CID150083010
Molecular FormulaC27H45NO2
Molecular Weight415.66 g/mol
Exact Mass415.35
IUPAC NameN-(2-butyl-2-hydroxyoctyl)pentadeca-2,4,6,10,12-pentaenamide
SMILESCCC=CC=CCCC=CC=CC=CC(=O)NCC(O)(CCCC)CCCCCC
InChIInChI=1S/C27H45NO2/c1-4-7-10-12-13-14-15-16-17-18-19-20-22-26(29)28-25-27(30,23-9-6-3)24-21-11-8-5-2/h7,10,12-13,16-20,22,30H,4-6,8-9,11,14-15,21,23-25H2,1-3H3,(H,28,29)
InChIKeyDRQQGOPFVUUTDZ-UHFFFAOYSA-N
XLogP6.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.66
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-butyl-2-hydroxyoctyl)nonadeca-2,4,8,10,12,14-hexaenamide
CID 150873593
N-(2-hydroxy-2-pentylheptyl)hexadeca-2,4,8,10,12-pentaenamide
CID 151144325
N-(2-butyl-2-hydroxyoctyl)tetradeca-2,6,8,10,12-pentaenamide
CID 152597506
N-(2-hydroxy-2-propylhexyl)heptadeca-2,6,8,10,12-pentaenamide
CID 150342686
N-(2-ethyl-2-hydroxypentyl)heptadeca-2,4,6,10,12-pentaenamide
CID 150184396
N-(2-ethyl-2-hydroxyhexyl)hexadeca-2,6,8,10,12-pentaenamide
CID 151325633
N-(2-ethyl-2-hydroxyheptyl)tetradeca-2,6,8,10,12-pentaenamide
CID 152517013
N-(2-hydroxy-2-methylbutyl)pentadeca-2,4,6,10,12-pentaenamide
CID 150590728
N-(2-hydroxy-2-methylpropyl)nonadeca-2,4,8,10,12,14-hexaenamide
CID 172859631
N-(2-hydroxy-2-methylhexyl)octadeca-2,6,8,10,12-pentaenamide
CID 152556040
(2E,4E)-N-(2-hydroxyethyl)icosa-2,4-dienamide
CID 21158622
(2E,4E)-N-(2-methylpropyl)tetradeca-2,4-dienamide
CID 10731388

Frequently Asked Questions

What is the IUPAC name of N-(2-butyl-2-hydroxyoctyl)pentadeca-2,4,6,10,12-pentaenamide?
The IUPAC name of N-(2-butyl-2-hydroxyoctyl)pentadeca-2,4,6,10,12-pentaenamide (CID 150083010) is N-(2-butyl-2-hydroxyoctyl)pentadeca-2,4,6,10,12-pentaenamide.
What is the SMILES notation for N-(2-butyl-2-hydroxyoctyl)pentadeca-2,4,6,10,12-pentaenamide?
The canonical SMILES for N-(2-butyl-2-hydroxyoctyl)pentadeca-2,4,6,10,12-pentaenamide is CCC=CC=CCCC=CC=CC=CC(=O)NCC(O)(CCCC)CCCCCC.
What is the InChIKey of N-(2-butyl-2-hydroxyoctyl)pentadeca-2,4,6,10,12-pentaenamide?
The InChIKey is DRQQGOPFVUUTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO2/c1-4-7-10-12-13-14-15-16-17-18-19-20-22-26(29)28-25-27(30,23-9-6-3)24-21-11-8-5-2/h7,10,12-13,16-20,22,30H,4-6,8-9,11,14-15,21,23-25H2,1-3H3,(H,28,29).
What are the key properties of N-(2-butyl-2-hydroxyoctyl)pentadeca-2,4,6,10,12-pentaenamide?
N-(2-butyl-2-hydroxyoctyl)pentadeca-2,4,6,10,12-pentaenamide has a molecular weight of 415.66 g/mol, XLogP of 6.97, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butyl-2-hydroxyoctyl)pentadeca-2,4,6,10,12-pentaenamide is sourced from PubChem (CID 150083010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).