heptadecyl carbamoperoxoate

C18H37NO3 — CID 90932133

IUPACheptadecyl carbamoperoxoate
SMILESCCCCCCCCCCCCCCCCCOOC(N)=O
InChIInChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-22-18(19)20/h2-17H2,1H3,(H2,19,20)
InChIKeyMRSMXQLKHDXNBK-UHFFFAOYSA-N
MW315.50 g/mol
LogP5.88
Rot. Bonds17

About heptadecyl carbamoperoxoate

heptadecyl carbamoperoxoate (PubChem CID 90932133) has the molecular formula C18H37NO3 and a molecular weight of 315.50 g/mol. Its IUPAC name is heptadecyl carbamoperoxoate.

Molecular Properties

Compound Nameheptadecyl carbamoperoxoate
PubChem CID90932133
Molecular FormulaC18H37NO3
Molecular Weight315.50 g/mol
Exact Mass315.28
IUPAC Nameheptadecyl carbamoperoxoate
SMILESCCCCCCCCCCCCCCCCCOOC(N)=O
InChIInChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-22-18(19)20/h2-17H2,1H3,(H2,19,20)
InChIKeyMRSMXQLKHDXNBK-UHFFFAOYSA-N
XLogP5.88
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.50
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

octacosyl carbamate
CID 160925840
hexyl propaneperoxoate
CID 21270826
2-nonylperoxy-2-oxoacetic acid
CID 175494267
octadecoxy carbonochloridate
CID 155797318
octadecyl octadecaneperoxoate
CID 139705570
ethane;pentyl carbamate
CID 142339635
decyl prop-2-eneperoxoate
CID 151851991
dioctadecyl cyclohexane-1,2-dicarboperoxoate
CID 139841843
tetratriacontyl carbonobromidate
CID 174733362
1-octylperoxynonane
CID 151564626
2-[2-(2-octoxyethoxy)ethoxy]acetamide
CID 57274402
dioctyl carbonate
CID 174882674

Frequently Asked Questions

What is the IUPAC name of heptadecyl carbamoperoxoate?
The IUPAC name of heptadecyl carbamoperoxoate (CID 90932133) is heptadecyl carbamoperoxoate.
What is the SMILES notation for heptadecyl carbamoperoxoate?
The canonical SMILES for heptadecyl carbamoperoxoate is CCCCCCCCCCCCCCCCCOOC(N)=O.
What is the InChIKey of heptadecyl carbamoperoxoate?
The InChIKey is MRSMXQLKHDXNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-22-18(19)20/h2-17H2,1H3,(H2,19,20).
What are the key properties of heptadecyl carbamoperoxoate?
heptadecyl carbamoperoxoate has a molecular weight of 315.50 g/mol, XLogP of 5.88, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl carbamoperoxoate is sourced from PubChem (CID 90932133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).