1-chloro-4-(triethoxymethyl)dodec-2-ene

C19H37ClO3 — CID 151976903

IUPAC1-chloro-4-(triethoxymethyl)dodec-2-ene
SMILESCCCCCCCCC(C=CCCl)C(OCC)(OCC)OCC
InChIInChI=1S/C19H37ClO3/c1-5-9-10-11-12-13-15-18(16-14-17-20)19(21-6-2,22-7-3)23-8-4/h14,16,18H,5-13,15,17H2,1-4H3
InChIKeyUBVRPDPANQXXPM-UHFFFAOYSA-N
MW348.96 g/mol
LogP5.91
Rot. Bonds16

About 1-chloro-4-(triethoxymethyl)dodec-2-ene

1-chloro-4-(triethoxymethyl)dodec-2-ene (PubChem CID 151976903) has the molecular formula C19H37ClO3 and a molecular weight of 348.96 g/mol. Its IUPAC name is 1-chloro-4-(triethoxymethyl)dodec-2-ene.

Molecular Properties

Compound Name1-chloro-4-(triethoxymethyl)dodec-2-ene
PubChem CID151976903
Molecular FormulaC19H37ClO3
Molecular Weight348.96 g/mol
Exact Mass348.24
IUPAC Name1-chloro-4-(triethoxymethyl)dodec-2-ene
SMILESCCCCCCCCC(C=CCCl)C(OCC)(OCC)OCC
InChIInChI=1S/C19H37ClO3/c1-5-9-10-11-12-13-15-18(16-14-17-20)19(21-6-2,22-7-3)23-8-4/h14,16,18H,5-13,15,17H2,1-4H3
InChIKeyUBVRPDPANQXXPM-UHFFFAOYSA-N
XLogP5.91
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.96
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[ethoxy(dimethoxy)methyl]dodec-2-ene
CID 158734367
1-iodo-4-(tributoxymethyl)dodec-2-ene
CID 150616495
(4R)-1-chloro-4-(triethoxymethyl)dodecane
CID 150029732
7-[tri(propan-2-yloxy)methyl]pentadec-5-ene
CID 150643499
3-(tributoxymethyl)undec-1-ene
CID 150329897
8-(1,1-dichloroethyl)hexadec-6-ene
CID 150712657
benzene;1,1,1-triethoxy-2-methyldecane
CID 159401472
1-propoxy-4-(triethoxymethyl)dodecane
CID 151853083
4-(2,2,2-triethoxy-1-methoxyethyl)undec-2-ene
CID 150907200
11-(triethoxymethyl)nonadec-1-ene
CID 150184812
1,1,1-tributoxy-2-methyldecane;1,1,1-triethoxy-2-methyldecane
CID 159703510
7-(triethoxymethyl)pentadecan-1-amine
CID 150888831

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(triethoxymethyl)dodec-2-ene?
The IUPAC name of 1-chloro-4-(triethoxymethyl)dodec-2-ene (CID 151976903) is 1-chloro-4-(triethoxymethyl)dodec-2-ene.
What is the SMILES notation for 1-chloro-4-(triethoxymethyl)dodec-2-ene?
The canonical SMILES for 1-chloro-4-(triethoxymethyl)dodec-2-ene is CCCCCCCCC(C=CCCl)C(OCC)(OCC)OCC.
What is the InChIKey of 1-chloro-4-(triethoxymethyl)dodec-2-ene?
The InChIKey is UBVRPDPANQXXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37ClO3/c1-5-9-10-11-12-13-15-18(16-14-17-20)19(21-6-2,22-7-3)23-8-4/h14,16,18H,5-13,15,17H2,1-4H3.
What are the key properties of 1-chloro-4-(triethoxymethyl)dodec-2-ene?
1-chloro-4-(triethoxymethyl)dodec-2-ene has a molecular weight of 348.96 g/mol, XLogP of 5.91, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(triethoxymethyl)dodec-2-ene is sourced from PubChem (CID 151976903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).