hexadecanoyl 1-tetradecylcycloheptane-1-carboperoxoate

C38H72O4 — CID 142756919

IUPAChexadecanoyl 1-tetradecylcycloheptane-1-carboperoxoate
SMILESCCCCCCCCCCCCCCCC(=O)OOC(=O)C1(CCCCCCCCCCCCCC)CCCCCC1
InChIInChI=1S/C38H72O4/c1-3-5-7-9-11-13-15-17-18-20-22-24-28-32-36(39)41-42-37(40)38(34-30-26-27-31-35-38)33-29-25-23-21-19-16-14-12-10-8-6-4-2/h3-35H2,1-2H3
InChIKeyNKODEGPNNHYTMX-UHFFFAOYSA-N
MW592.99 g/mol
LogP12.90
Rot. Bonds28

About hexadecanoyl 1-tetradecylcycloheptane-1-carboperoxoate

hexadecanoyl 1-tetradecylcycloheptane-1-carboperoxoate (PubChem CID 142756919) has the molecular formula C38H72O4 and a molecular weight of 592.99 g/mol. Its IUPAC name is hexadecanoyl 1-tetradecylcycloheptane-1-carboperoxoate.

Molecular Properties

Compound Namehexadecanoyl 1-tetradecylcycloheptane-1-carboperoxoate
PubChem CID142756919
Molecular FormulaC38H72O4
Molecular Weight592.99 g/mol
Exact Mass592.54
IUPAC Namehexadecanoyl 1-tetradecylcycloheptane-1-carboperoxoate
SMILESCCCCCCCCCCCCCCCC(=O)OOC(=O)C1(CCCCCCCCCCCCCC)CCCCCC1
InChIInChI=1S/C38H72O4/c1-3-5-7-9-11-13-15-17-18-20-22-24-28-32-36(39)41-42-37(40)38(34-30-26-27-31-35-38)33-29-25-23-21-19-16-14-12-10-8-6-4-2/h3-35H2,1-2H3
InChIKeyNKODEGPNNHYTMX-UHFFFAOYSA-N
XLogP12.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.99
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze hexadecanoyl 1-tetradecylcycloheptane-1-carboperoxoate 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

heptyl 1-heptylcyclohexane-1-carboxylate
CID 118023619
heptadecanoyl heptadecaneperoxoate
CID 53438513
heptanoyl octaneperoxoate
CID 142686679
octanoyl tridecaneperoxoate
CID 141014591
1-octylcyclononane-1-carboxylic acid
CID 71245674
1-nonylcyclooctane-1-carboxylic acid
CID 80609308
methyl 8-(1-heptylcyclohexyl)octanoate
CID 118260042
1-(4-amino-4-oxobutyl)cycloheptane-1-carboxamide;1-(8-amino-8-oxooctyl)cycloheptane-1-carboxamide;decanamide
CID 70614792
ethyl 1-butylcyclohexane-1-carboxylate
CID 22016316
butanoyl octaneperoxoate
CID 155389347
1-pentylcyclohexane-1-carboxylate
CID 22407698
methyl 1-[11-(1-methoxycarbonylcyclopentyl)-6-oxoundecyl]cyclopentane-1-carboxylate
CID 137383316

Frequently Asked Questions

What is the IUPAC name of hexadecanoyl 1-tetradecylcycloheptane-1-carboperoxoate?
The IUPAC name of hexadecanoyl 1-tetradecylcycloheptane-1-carboperoxoate (CID 142756919) is hexadecanoyl 1-tetradecylcycloheptane-1-carboperoxoate.
What is the SMILES notation for hexadecanoyl 1-tetradecylcycloheptane-1-carboperoxoate?
The canonical SMILES for hexadecanoyl 1-tetradecylcycloheptane-1-carboperoxoate is CCCCCCCCCCCCCCCC(=O)OOC(=O)C1(CCCCCCCCCCCCCC)CCCCCC1.
What is the InChIKey of hexadecanoyl 1-tetradecylcycloheptane-1-carboperoxoate?
The InChIKey is NKODEGPNNHYTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72O4/c1-3-5-7-9-11-13-15-17-18-20-22-24-28-32-36(39)41-42-37(40)38(34-30-26-27-31-35-38)33-29-25-23-21-19-16-14-12-10-8-6-4-2/h3-35H2,1-2H3.
What are the key properties of hexadecanoyl 1-tetradecylcycloheptane-1-carboperoxoate?
hexadecanoyl 1-tetradecylcycloheptane-1-carboperoxoate has a molecular weight of 592.99 g/mol, XLogP of 12.90, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanoyl 1-tetradecylcycloheptane-1-carboperoxoate is sourced from PubChem (CID 142756919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).