decan-4-yl 4-chlorohexa-4,5-dienoate

C16H27ClO2 — CID 170618796

IUPACdecan-4-yl 4-chlorohexa-4,5-dienoate
SMILESC=C=C(Cl)CCC(=O)OC(CCC)CCCCCC
InChIInChI=1S/C16H27ClO2/c1-4-7-8-9-11-15(10-5-2)19-16(18)13-12-14(17)6-3/h15H,3-5,7-13H2,1-2H3
InChIKeyWKZBTLDGEWNXRA-UHFFFAOYSA-N
MW286.84 g/mol
LogP5.36
Rot. Bonds11

About decan-4-yl 4-chlorohexa-4,5-dienoate

decan-4-yl 4-chlorohexa-4,5-dienoate (PubChem CID 170618796) has the molecular formula C16H27ClO2 and a molecular weight of 286.84 g/mol. Its IUPAC name is decan-4-yl 4-chlorohexa-4,5-dienoate.

Molecular Properties

Compound Namedecan-4-yl 4-chlorohexa-4,5-dienoate
PubChem CID170618796
Molecular FormulaC16H27ClO2
Molecular Weight286.84 g/mol
Exact Mass286.17
IUPAC Namedecan-4-yl 4-chlorohexa-4,5-dienoate
SMILESC=C=C(Cl)CCC(=O)OC(CCC)CCCCCC
InChIInChI=1S/C16H27ClO2/c1-4-7-8-9-11-15(10-5-2)19-16(18)13-12-14(17)6-3/h15H,3-5,7-13H2,1-2H3
InChIKeyWKZBTLDGEWNXRA-UHFFFAOYSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.84
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

octan-4-yl octadecanoate
CID 57168711
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
pentadecan-8-yl butanoate
CID 164875629
heptadecan-9-yl hexanoate
CID 163299458
1-O-decan-2-yl 4-O-heptan-4-yl butanedioate
CID 91702293
dioctan-4-yl decanedioate
CID 89406892
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
14-heptadecanoyloxyheptadecanoic acid
CID 133049107

Frequently Asked Questions

What is the IUPAC name of decan-4-yl 4-chlorohexa-4,5-dienoate?
The IUPAC name of decan-4-yl 4-chlorohexa-4,5-dienoate (CID 170618796) is decan-4-yl 4-chlorohexa-4,5-dienoate.
What is the SMILES notation for decan-4-yl 4-chlorohexa-4,5-dienoate?
The canonical SMILES for decan-4-yl 4-chlorohexa-4,5-dienoate is C=C=C(Cl)CCC(=O)OC(CCC)CCCCCC.
What is the InChIKey of decan-4-yl 4-chlorohexa-4,5-dienoate?
The InChIKey is WKZBTLDGEWNXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClO2/c1-4-7-8-9-11-15(10-5-2)19-16(18)13-12-14(17)6-3/h15H,3-5,7-13H2,1-2H3.
What are the key properties of decan-4-yl 4-chlorohexa-4,5-dienoate?
decan-4-yl 4-chlorohexa-4,5-dienoate has a molecular weight of 286.84 g/mol, XLogP of 5.36, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decan-4-yl 4-chlorohexa-4,5-dienoate is sourced from PubChem (CID 170618796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).