N-[2,6-di(propan-2-yl)phenyl]-13-(oxan-2-yloxy)-3-oxotridecanamide

C30H49NO4 — CID 10074202

IUPACN-[2,6-di(propan-2-yl)phenyl]-13-(oxan-2-yloxy)-3-oxotridecanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)CCCCCCCCCCOC1CCCCO1
InChIInChI=1S/C30H49NO4/c1-23(2)26-17-15-18-27(24(3)4)30(26)31-28(33)22-25(32)16-11-9-7-5-6-8-10-13-20-34-29-19-12-14-21-35-29/h15,17-18,23-24,29H,5-14,16,19-22H2,1-4H3,(H,31,33)
InChIKeyHREKWHURMFDFJF-UHFFFAOYSA-N
MW487.73 g/mol
LogP7.89
Rot. Bonds17

About N-[2,6-di(propan-2-yl)phenyl]-13-(oxan-2-yloxy)-3-oxotridecanamide

N-[2,6-di(propan-2-yl)phenyl]-13-(oxan-2-yloxy)-3-oxotridecanamide (PubChem CID 10074202) has the molecular formula C30H49NO4 and a molecular weight of 487.73 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-13-(oxan-2-yloxy)-3-oxotridecanamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-13-(oxan-2-yloxy)-3-oxotridecanamide
PubChem CID10074202
Molecular FormulaC30H49NO4
Molecular Weight487.73 g/mol
Exact Mass487.37
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-13-(oxan-2-yloxy)-3-oxotridecanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)CCCCCCCCCCOC1CCCCO1
InChIInChI=1S/C30H49NO4/c1-23(2)26-17-15-18-27(24(3)4)30(26)31-28(33)22-25(32)16-11-9-7-5-6-8-10-13-20-34-29-19-12-14-21-35-29/h15,17-18,23-24,29H,5-14,16,19-22H2,1-4H3,(H,31,33)
InChIKeyHREKWHURMFDFJF-UHFFFAOYSA-N
XLogP7.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.73
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

13-Hydroxy-3-oxo-tridecanoic acid (2,6-diisopropyl-phenyl)-amide
CID 10250601
N-[2,6-bis(1-methylethyl)phenyl]-3-oxo-hexadecanamide
CID 9980090
6-Hexyl-2-oxo-tetrahydro-pyran-3-carboxylic acid (2,6-diisopropyl-phenyl)-amide
CID 10045765
3-Oxo-tridecanoic acid (2,6-diisopropyl-phenyl)-amide
CID 10091638
N-[2,6-bis(1-methylethyl)phenyl]-3-oxo-pentadecanamide
CID 10251296
N-[2,6-bis(1-methylethyl)phenyl]-3-oxo-dodecanamide
CID 10317246
N-[2,6-bis(1-methylethyl)phenyl]-6-heptyltetrahydro-2-oxo-2H-pyran-3-carboxamide
CID 10363695
N-[2,6-bis(1-methylethyl)phenyl]-3-oxo-heptadecanamide
CID 10366149
N-[2,6-bis(1-methylethyl)phenyl]-3-oxo-tetradecanamide
CID 10476188
N-(2,6-Diisopropyl-phenyl)-2-phenyl-malonamic acid 1-methyl-hexyl ester
CID 10694283
N-[2,6-di(propan-2-yl)phenyl]-13-(oxan-4-yloxy)-3-oxotridecanamide
CID 171356112
N-[2-(6,6-dimethoxyhexanoyl)-6-methylphenyl]-2,2-dimethylpropanamide
CID 177256033

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-13-(oxan-2-yloxy)-3-oxotridecanamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-13-(oxan-2-yloxy)-3-oxotridecanamide (CID 10074202) is N-[2,6-di(propan-2-yl)phenyl]-13-(oxan-2-yloxy)-3-oxotridecanamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-13-(oxan-2-yloxy)-3-oxotridecanamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-13-(oxan-2-yloxy)-3-oxotridecanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)CCCCCCCCCCOC1CCCCO1.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-13-(oxan-2-yloxy)-3-oxotridecanamide?
The InChIKey is HREKWHURMFDFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49NO4/c1-23(2)26-17-15-18-27(24(3)4)30(26)31-28(33)22-25(32)16-11-9-7-5-6-8-10-13-20-34-29-19-12-14-21-35-29/h15,17-18,23-24,29H,5-14,16,19-22H2,1-4H3,(H,31,33).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-13-(oxan-2-yloxy)-3-oxotridecanamide?
N-[2,6-di(propan-2-yl)phenyl]-13-(oxan-2-yloxy)-3-oxotridecanamide has a molecular weight of 487.73 g/mol, XLogP of 7.89, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-13-(oxan-2-yloxy)-3-oxotridecanamide is sourced from PubChem (CID 10074202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).