10-[3-(1-methylazepan-4-yl)-3-oxopropyl]icosanal

C30H57NO2 — CID 155264116

IUPAC10-[3-(1-methylazepan-4-yl)-3-oxopropyl]icosanal
SMILESCCCCCCCCCCC(CCCCCCCCC=O)CCC(=O)C1CCCN(C)CC1
InChIInChI=1S/C30H57NO2/c1-3-4-5-6-7-9-12-15-19-28(20-16-13-10-8-11-14-17-27-32)22-23-30(33)29-21-18-25-31(2)26-24-29/h27-29H,3-26H2,1-2H3
InChIKeyFFVZXDTWGVOMKR-UHFFFAOYSA-N
MW463.79 g/mol
LogP8.53
Rot. Bonds22

About 10-[3-(1-methylazepan-4-yl)-3-oxopropyl]icosanal

10-[3-(1-methylazepan-4-yl)-3-oxopropyl]icosanal (PubChem CID 155264116) has the molecular formula C30H57NO2 and a molecular weight of 463.79 g/mol. Its IUPAC name is 10-[3-(1-methylazepan-4-yl)-3-oxopropyl]icosanal.

Molecular Properties

Compound Name10-[3-(1-methylazepan-4-yl)-3-oxopropyl]icosanal
PubChem CID155264116
Molecular FormulaC30H57NO2
Molecular Weight463.79 g/mol
Exact Mass463.44
IUPAC Name10-[3-(1-methylazepan-4-yl)-3-oxopropyl]icosanal
SMILESCCCCCCCCCCC(CCCCCCCCC=O)CCC(=O)C1CCCN(C)CC1
InChIInChI=1S/C30H57NO2/c1-3-4-5-6-7-9-12-15-19-28(20-16-13-10-8-11-14-17-27-32)22-23-30(33)29-21-18-25-31(2)26-24-29/h27-29H,3-26H2,1-2H3
InChIKeyFFVZXDTWGVOMKR-UHFFFAOYSA-N
XLogP8.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.79
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10-[3-(1-methylazepan-4-yl)-3-oxopropyl]icosanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 20672116
CID 20672116
CID 57016471
CID 57016471
CID 83905186
CID 83905186
CID 87299808
CID 87299808
CID 87299933
CID 87299933
CID 91166614
CID 91166614
CID 118248067
CID 118248067
CID 132065104
CID 132065104
CID 167104317
CID 167104317
CID 83905761
CID 83905761
CID 83905768
CID 83905768
CID 144641640
CID 144641640

Frequently Asked Questions

What is the IUPAC name of 10-[3-(1-methylazepan-4-yl)-3-oxopropyl]icosanal?
The IUPAC name of 10-[3-(1-methylazepan-4-yl)-3-oxopropyl]icosanal (CID 155264116) is 10-[3-(1-methylazepan-4-yl)-3-oxopropyl]icosanal.
What is the SMILES notation for 10-[3-(1-methylazepan-4-yl)-3-oxopropyl]icosanal?
The canonical SMILES for 10-[3-(1-methylazepan-4-yl)-3-oxopropyl]icosanal is CCCCCCCCCCC(CCCCCCCCC=O)CCC(=O)C1CCCN(C)CC1.
What is the InChIKey of 10-[3-(1-methylazepan-4-yl)-3-oxopropyl]icosanal?
The InChIKey is FFVZXDTWGVOMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57NO2/c1-3-4-5-6-7-9-12-15-19-28(20-16-13-10-8-11-14-17-27-32)22-23-30(33)29-21-18-25-31(2)26-24-29/h27-29H,3-26H2,1-2H3.
What are the key properties of 10-[3-(1-methylazepan-4-yl)-3-oxopropyl]icosanal?
10-[3-(1-methylazepan-4-yl)-3-oxopropyl]icosanal has a molecular weight of 463.79 g/mol, XLogP of 8.53, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(1-methylazepan-4-yl)-3-oxopropyl]icosanal is sourced from PubChem (CID 155264116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).