N-(4-decoxy-6-ethyl-5-hydroxy-2-methyloxan-3-yl)-3-methylidenetetradecanamide

C33H63NO4 — CID 58675457

IUPACN-(4-decoxy-6-ethyl-5-hydroxy-2-methyloxan-3-yl)-3-methylidenetetradecanamide
SMILESC=C(CCCCCCCCCCC)CC(=O)NC1C(C)OC(CC)C(O)C1OCCCCCCCCCC
InChIInChI=1S/C33H63NO4/c1-6-9-11-13-15-17-18-20-22-24-27(4)26-30(35)34-31-28(5)38-29(8-3)32(36)33(31)37-25-23-21-19-16-14-12-10-7-2/h28-29,31-33,36H,4,6-26H2,1-3,5H3,(H,34,35)
InChIKeyPQOGMANSFACXPU-UHFFFAOYSA-N
MW537.87 g/mol
LogP8.42
Rot. Bonds24

About N-(4-decoxy-6-ethyl-5-hydroxy-2-methyloxan-3-yl)-3-methylidenetetradecanamide

N-(4-decoxy-6-ethyl-5-hydroxy-2-methyloxan-3-yl)-3-methylidenetetradecanamide (PubChem CID 58675457) has the molecular formula C33H63NO4 and a molecular weight of 537.87 g/mol. Its IUPAC name is N-(4-decoxy-6-ethyl-5-hydroxy-2-methyloxan-3-yl)-3-methylidenetetradecanamide.

Molecular Properties

Compound NameN-(4-decoxy-6-ethyl-5-hydroxy-2-methyloxan-3-yl)-3-methylidenetetradecanamide
PubChem CID58675457
Molecular FormulaC33H63NO4
Molecular Weight537.87 g/mol
Exact Mass537.48
IUPAC NameN-(4-decoxy-6-ethyl-5-hydroxy-2-methyloxan-3-yl)-3-methylidenetetradecanamide
SMILESC=C(CCCCCCCCCCC)CC(=O)NC1C(C)OC(CC)C(O)C1OCCCCCCCCCC
InChIInChI=1S/C33H63NO4/c1-6-9-11-13-15-17-18-20-22-24-27(4)26-30(35)34-31-28(5)38-29(8-3)32(36)33(31)37-25-23-21-19-16-14-12-10-7-2/h28-29,31-33,36H,4,6-26H2,1-3,5H3,(H,34,35)
InChIKeyPQOGMANSFACXPU-UHFFFAOYSA-N
XLogP8.42
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.87
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-(4-decoxy-6-ethyl-5-hydroxy-2-methyloxan-3-yl)-3-methylidenetetradecanamide?
The IUPAC name of N-(4-decoxy-6-ethyl-5-hydroxy-2-methyloxan-3-yl)-3-methylidenetetradecanamide (CID 58675457) is N-(4-decoxy-6-ethyl-5-hydroxy-2-methyloxan-3-yl)-3-methylidenetetradecanamide.
What is the SMILES notation for N-(4-decoxy-6-ethyl-5-hydroxy-2-methyloxan-3-yl)-3-methylidenetetradecanamide?
The canonical SMILES for N-(4-decoxy-6-ethyl-5-hydroxy-2-methyloxan-3-yl)-3-methylidenetetradecanamide is C=C(CCCCCCCCCCC)CC(=O)NC1C(C)OC(CC)C(O)C1OCCCCCCCCCC.
What is the InChIKey of N-(4-decoxy-6-ethyl-5-hydroxy-2-methyloxan-3-yl)-3-methylidenetetradecanamide?
The InChIKey is PQOGMANSFACXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H63NO4/c1-6-9-11-13-15-17-18-20-22-24-27(4)26-30(35)34-31-28(5)38-29(8-3)32(36)33(31)37-25-23-21-19-16-14-12-10-7-2/h28-29,31-33,36H,4,6-26H2,1-3,5H3,(H,34,35).
What are the key properties of N-(4-decoxy-6-ethyl-5-hydroxy-2-methyloxan-3-yl)-3-methylidenetetradecanamide?
N-(4-decoxy-6-ethyl-5-hydroxy-2-methyloxan-3-yl)-3-methylidenetetradecanamide has a molecular weight of 537.87 g/mol, XLogP of 8.42, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-decoxy-6-ethyl-5-hydroxy-2-methyloxan-3-yl)-3-methylidenetetradecanamide is sourced from PubChem (CID 58675457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).