6-carbamoyl-4,6-dimethylhexacosa-14,16-diynoic acid

C29H49NO3 — CID 118648743

IUPAC6-carbamoyl-4,6-dimethylhexacosa-14,16-diynoic acid
SMILESCCCCCCCCCC#CC#CCCCCCCCC(C)(CC(C)CCC(=O)O)C(N)=O
InChIInChI=1S/C29H49NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-29(3,28(30)33)25-26(2)22-23-27(31)32/h26H,4-11,16-25H2,1-3H3,(H2,30,33)(H,31,32)
InChIKeyHZQRQVDXXKILNJ-UHFFFAOYSA-N
MW459.72 g/mol
LogP7.25
Rot. Bonds20

About 6-carbamoyl-4,6-dimethylhexacosa-14,16-diynoic acid

6-carbamoyl-4,6-dimethylhexacosa-14,16-diynoic acid (PubChem CID 118648743) has the molecular formula C29H49NO3 and a molecular weight of 459.72 g/mol. Its IUPAC name is 6-carbamoyl-4,6-dimethylhexacosa-14,16-diynoic acid.

Molecular Properties

Compound Name6-carbamoyl-4,6-dimethylhexacosa-14,16-diynoic acid
PubChem CID118648743
Molecular FormulaC29H49NO3
Molecular Weight459.72 g/mol
Exact Mass459.37
IUPAC Name6-carbamoyl-4,6-dimethylhexacosa-14,16-diynoic acid
SMILESCCCCCCCCCC#CC#CCCCCCCCC(C)(CC(C)CCC(=O)O)C(N)=O
InChIInChI=1S/C29H49NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-29(3,28(30)33)25-26(2)22-23-27(31)32/h26H,4-11,16-25H2,1-3H3,(H2,30,33)(H,31,32)
InChIKeyHZQRQVDXXKILNJ-UHFFFAOYSA-N
XLogP7.25
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.72
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

docosa-4,6-diynoic acid
CID 155657987
octadeca-8,10-diynoic acid
CID 5312666
hexacosa-11,13-diynoic acid
CID 71349846
pentacosa-6,8-diynoic acid
CID 101012403
hentriaconta-12,14-diynoic acid
CID 134916943
heptadeca-6,8-diynoic acid
CID 86161368
nonadeca-10,12-diynoic acid
CID 89160943
(Z)-2-dodecyl-2,4-dimethyloctadec-9-enoic acid
CID 174431545
4-methyltetradecanoic acid
CID 23454322
acetylene;pentacosa-10,12-diynoic acid
CID 157131898
4,8,12-trimethylnonadecanoic acid
CID 141295751
4-methyloctanoic acid;nonanoic acid
CID 161166549

Frequently Asked Questions

What is the IUPAC name of 6-carbamoyl-4,6-dimethylhexacosa-14,16-diynoic acid?
The IUPAC name of 6-carbamoyl-4,6-dimethylhexacosa-14,16-diynoic acid (CID 118648743) is 6-carbamoyl-4,6-dimethylhexacosa-14,16-diynoic acid.
What is the SMILES notation for 6-carbamoyl-4,6-dimethylhexacosa-14,16-diynoic acid?
The canonical SMILES for 6-carbamoyl-4,6-dimethylhexacosa-14,16-diynoic acid is CCCCCCCCCC#CC#CCCCCCCCC(C)(CC(C)CCC(=O)O)C(N)=O.
What is the InChIKey of 6-carbamoyl-4,6-dimethylhexacosa-14,16-diynoic acid?
The InChIKey is HZQRQVDXXKILNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-29(3,28(30)33)25-26(2)22-23-27(31)32/h26H,4-11,16-25H2,1-3H3,(H2,30,33)(H,31,32).
What are the key properties of 6-carbamoyl-4,6-dimethylhexacosa-14,16-diynoic acid?
6-carbamoyl-4,6-dimethylhexacosa-14,16-diynoic acid has a molecular weight of 459.72 g/mol, XLogP of 7.25, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carbamoyl-4,6-dimethylhexacosa-14,16-diynoic acid is sourced from PubChem (CID 118648743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).