nonadecyl carbonochloridate

C20H39ClO2 — CID 20513602

IUPACnonadecyl carbonochloridate
SMILESCCCCCCCCCCCCCCCCCCCOC(=O)Cl
InChIInChI=1S/C20H39ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20(21)22/h2-19H2,1H3
InChIKeyQAFGEPNQWWRTRK-UHFFFAOYSA-N
MW346.98 g/mol
LogP8.01
Rot. Bonds18

About nonadecyl carbonochloridate

nonadecyl carbonochloridate (PubChem CID 20513602) has the molecular formula C20H39ClO2 and a molecular weight of 346.98 g/mol. Its IUPAC name is nonadecyl carbonochloridate.

Molecular Properties

Compound Namenonadecyl carbonochloridate
PubChem CID20513602
Molecular FormulaC20H39ClO2
Molecular Weight346.98 g/mol
Exact Mass346.26
IUPAC Namenonadecyl carbonochloridate
SMILESCCCCCCCCCCCCCCCCCCCOC(=O)Cl
InChIInChI=1S/C20H39ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20(21)22/h2-19H2,1H3
InChIKeyQAFGEPNQWWRTRK-UHFFFAOYSA-N
XLogP8.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.98
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

henicosyl carbonochloridate
CID 14150828
3-butoxypropyl carbonochloridate
CID 139806426
[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl] carbonochloridate
CID 24749827
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
ditridecyl oxalate
CID 18377796
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
chloro hexyl carbonate
CID 90046740
tetradecyl 2-chloroprop-2-enoate
CID 54118378
heptaheptacontyl hydrogen carbonate
CID 162768324
octacosyl carbamate
CID 160925840

Frequently Asked Questions

What is the IUPAC name of nonadecyl carbonochloridate?
The IUPAC name of nonadecyl carbonochloridate (CID 20513602) is nonadecyl carbonochloridate.
What is the SMILES notation for nonadecyl carbonochloridate?
The canonical SMILES for nonadecyl carbonochloridate is CCCCCCCCCCCCCCCCCCCOC(=O)Cl.
What is the InChIKey of nonadecyl carbonochloridate?
The InChIKey is QAFGEPNQWWRTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20(21)22/h2-19H2,1H3.
What are the key properties of nonadecyl carbonochloridate?
nonadecyl carbonochloridate has a molecular weight of 346.98 g/mol, XLogP of 8.01, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonadecyl carbonochloridate is sourced from PubChem (CID 20513602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).