octadecoxy carbonochloridate

C19H37ClO3 — CID 155797318

IUPACoctadecoxy carbonochloridate
SMILESCCCCCCCCCCCCCCCCCCOOC(=O)Cl
InChIInChI=1S/C19H37ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23-19(20)21/h2-18H2,1H3
InChIKeyYKYXDUKMIUFHPY-UHFFFAOYSA-N
MW348.96 g/mol
LogP7.55
Rot. Bonds18

About octadecoxy carbonochloridate

octadecoxy carbonochloridate (PubChem CID 155797318) has the molecular formula C19H37ClO3 and a molecular weight of 348.96 g/mol. Its IUPAC name is octadecoxy carbonochloridate.

Molecular Properties

Compound Nameoctadecoxy carbonochloridate
PubChem CID155797318
Molecular FormulaC19H37ClO3
Molecular Weight348.96 g/mol
Exact Mass348.24
IUPAC Nameoctadecoxy carbonochloridate
SMILESCCCCCCCCCCCCCCCCCCOOC(=O)Cl
InChIInChI=1S/C19H37ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23-19(20)21/h2-18H2,1H3
InChIKeyYKYXDUKMIUFHPY-UHFFFAOYSA-N
XLogP7.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.96
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

2-nonylperoxy-2-oxoacetic acid
CID 175494267
hexyl propaneperoxoate
CID 21270826
heptadecyl carbamoperoxoate
CID 90932133
nonadecyl carbonochloridate
CID 20513602
henicosyl carbonochloridate
CID 14150828
octadecyl octadecaneperoxoate
CID 139705570
decyl prop-2-eneperoxoate
CID 151851991
1-octylperoxynonane
CID 151564626
octoxyperoxy hydrogen carbonate
CID 23448449
2-dodecoxyethyl ethaneperoxoate
CID 87945521
dioctadecyl cyclohexane-1,2-dicarboperoxoate
CID 139841843
heptoxyperoxyperoxy hydrogen carbonate
CID 19818711

Frequently Asked Questions

What is the IUPAC name of octadecoxy carbonochloridate?
The IUPAC name of octadecoxy carbonochloridate (CID 155797318) is octadecoxy carbonochloridate.
What is the SMILES notation for octadecoxy carbonochloridate?
The canonical SMILES for octadecoxy carbonochloridate is CCCCCCCCCCCCCCCCCCOOC(=O)Cl.
What is the InChIKey of octadecoxy carbonochloridate?
The InChIKey is YKYXDUKMIUFHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23-19(20)21/h2-18H2,1H3.
What are the key properties of octadecoxy carbonochloridate?
octadecoxy carbonochloridate has a molecular weight of 348.96 g/mol, XLogP of 7.55, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecoxy carbonochloridate is sourced from PubChem (CID 155797318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).