hexadec-15-enyl carbonochloridate

C17H31ClO2 — CID 139984771

IUPAChexadec-15-enyl carbonochloridate
SMILESC=CCCCCCCCCCCCCCCOC(=O)Cl
InChIInChI=1S/C17H31ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17(18)19/h2H,1,3-16H2
InChIKeyWNDXZBOFBUJQND-UHFFFAOYSA-N
MW302.89 g/mol
LogP6.62
Rot. Bonds15

About hexadec-15-enyl carbonochloridate

hexadec-15-enyl carbonochloridate (PubChem CID 139984771) has the molecular formula C17H31ClO2 and a molecular weight of 302.89 g/mol. Its IUPAC name is hexadec-15-enyl carbonochloridate.

Molecular Properties

Compound Namehexadec-15-enyl carbonochloridate
PubChem CID139984771
Molecular FormulaC17H31ClO2
Molecular Weight302.89 g/mol
Exact Mass302.20
IUPAC Namehexadec-15-enyl carbonochloridate
SMILESC=CCCCCCCCCCCCCCCOC(=O)Cl
InChIInChI=1S/C17H31ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17(18)19/h2H,1,3-16H2
InChIKeyWNDXZBOFBUJQND-UHFFFAOYSA-N
XLogP6.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.89
LogP ≤ 56.62
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

bis(dec-9-enyl) (Z)-but-2-enedioate
CID 86753272
pentadec-14-enyl acetate
CID 87443745
nonadec-18-enyl acetate
CID 87443633
hex-5-enyl acetate
CID 537536
oct-7-enyl 2-methylpropanoate
CID 87633860
hept-6-enyl N-ethenylcarbamate
CID 166881876
undec-10-enyl 2-bromo-2-methylpropanoate
CID 23113089
hex-5-enyl 2-methyl-3-oxobutanoate
CID 102590101
undec-10-enyl 7-undec-10-enoxyheptanoate
CID 140771622
undec-10-enyl (E)-2-methylbut-2-enoate
CID 91701288
ethyl hex-5-enyl carbonate
CID 45140691
5-oxo-5-undec-10-enoxypentanoic acid
CID 11778631

Frequently Asked Questions

What is the IUPAC name of hexadec-15-enyl carbonochloridate?
The IUPAC name of hexadec-15-enyl carbonochloridate (CID 139984771) is hexadec-15-enyl carbonochloridate.
What is the SMILES notation for hexadec-15-enyl carbonochloridate?
The canonical SMILES for hexadec-15-enyl carbonochloridate is C=CCCCCCCCCCCCCCCOC(=O)Cl.
What is the InChIKey of hexadec-15-enyl carbonochloridate?
The InChIKey is WNDXZBOFBUJQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17(18)19/h2H,1,3-16H2.
What are the key properties of hexadec-15-enyl carbonochloridate?
hexadec-15-enyl carbonochloridate has a molecular weight of 302.89 g/mol, XLogP of 6.62, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadec-15-enyl carbonochloridate is sourced from PubChem (CID 139984771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).