pentanoyl 2-decyltetradecaneperoxoate

C29H56O4 — CID 140895227

IUPACpentanoyl 2-decyltetradecaneperoxoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)C(=O)OOC(=O)CCCC
InChIInChI=1S/C29H56O4/c1-4-7-10-12-14-16-17-19-21-23-25-27(24-22-20-18-15-13-11-8-5-2)29(31)33-32-28(30)26-9-6-3/h27H,4-26H2,1-3H3
InChIKeySKDFTCJQGBEVCN-UHFFFAOYSA-N
MW468.76 g/mol
LogP9.64
Rot. Bonds24

About pentanoyl 2-decyltetradecaneperoxoate

pentanoyl 2-decyltetradecaneperoxoate (PubChem CID 140895227) has the molecular formula C29H56O4 and a molecular weight of 468.76 g/mol. Its IUPAC name is pentanoyl 2-decyltetradecaneperoxoate.

Molecular Properties

Compound Namepentanoyl 2-decyltetradecaneperoxoate
PubChem CID140895227
Molecular FormulaC29H56O4
Molecular Weight468.76 g/mol
Exact Mass468.42
IUPAC Namepentanoyl 2-decyltetradecaneperoxoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)C(=O)OOC(=O)CCCC
InChIInChI=1S/C29H56O4/c1-4-7-10-12-14-16-17-19-21-23-25-27(24-22-20-18-15-13-11-8-5-2)29(31)33-32-28(30)26-9-6-3/h27H,4-26H2,1-3H3
InChIKeySKDFTCJQGBEVCN-UHFFFAOYSA-N
XLogP9.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.76
LogP ≤ 59.64
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'}

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Related Compounds

octanoyl 2-octyldodecaneperoxoate
CID 140895237
octanoyl 2-(2-oxopropyl)octaneperoxoate
CID 57238854
7-methyloctanoylperoxy 7-methyl-2-pentyloctaneperoxoate
CID 90796136
tetradecanoyl 2-hexyldecanoate
CID 175257900
heptanoyl 2-octyldodecanoate
CID 135235632
heptanoyl octaneperoxoate
CID 142686679
heptadecanoyl heptadecaneperoxoate
CID 53438513
octanoyl tridecaneperoxoate
CID 141014591
dimethyl (2S)-2-tetradecylnonanedioate
CID 98231179
dimethyl 2-tetradecylnonanedioate
CID 4222825
ethyl 2-hexyloctanoate
CID 18373010
ethyl 2-dodecyltetradecanoate
CID 125289764

Frequently Asked Questions

What is the IUPAC name of pentanoyl 2-decyltetradecaneperoxoate?
The IUPAC name of pentanoyl 2-decyltetradecaneperoxoate (CID 140895227) is pentanoyl 2-decyltetradecaneperoxoate.
What is the SMILES notation for pentanoyl 2-decyltetradecaneperoxoate?
The canonical SMILES for pentanoyl 2-decyltetradecaneperoxoate is CCCCCCCCCCCCC(CCCCCCCCCC)C(=O)OOC(=O)CCCC.
What is the InChIKey of pentanoyl 2-decyltetradecaneperoxoate?
The InChIKey is SKDFTCJQGBEVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O4/c1-4-7-10-12-14-16-17-19-21-23-25-27(24-22-20-18-15-13-11-8-5-2)29(31)33-32-28(30)26-9-6-3/h27H,4-26H2,1-3H3.
What are the key properties of pentanoyl 2-decyltetradecaneperoxoate?
pentanoyl 2-decyltetradecaneperoxoate has a molecular weight of 468.76 g/mol, XLogP of 9.64, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentanoyl 2-decyltetradecaneperoxoate is sourced from PubChem (CID 140895227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).