2-(chloro-diethyl-hexadecyl-λ5-phosphanyl)ethyl 2-methylprop-2-enoate

C26H52ClO2P — CID 139809155

IUPAC2-(chloro-diethyl-hexadecyl-λ5-phosphanyl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCP(Cl)(CC)(CC)CCCCCCCCCCCCCCCC
InChIInChI=1S/C26H52ClO2P/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-23-30(27,7-2,8-3)24-22-29-26(28)25(4)5/h4,6-24H2,1-3,5H3
InChIKeyHKSDXLQQMZGIRJ-UHFFFAOYSA-N
MW463.13 g/mol
LogP9.33
Rot. Bonds21

About 2-(chloro-diethyl-hexadecyl-λ5-phosphanyl)ethyl 2-methylprop-2-enoate

2-(chloro-diethyl-hexadecyl-λ5-phosphanyl)ethyl 2-methylprop-2-enoate (PubChem CID 139809155) has the molecular formula C26H52ClO2P and a molecular weight of 463.13 g/mol. Its IUPAC name is 2-(chloro-diethyl-hexadecyl-λ5-phosphanyl)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(chloro-diethyl-hexadecyl-λ5-phosphanyl)ethyl 2-methylprop-2-enoate
PubChem CID139809155
Molecular FormulaC26H52ClO2P
Molecular Weight463.13 g/mol
Exact Mass462.34
IUPAC Name2-(chloro-diethyl-hexadecyl-λ5-phosphanyl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCP(Cl)(CC)(CC)CCCCCCCCCCCCCCCC
InChIInChI=1S/C26H52ClO2P/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-23-30(27,7-2,8-3)24-22-29-26(28)25(4)5/h4,6-24H2,1-3,5H3
InChIKeyHKSDXLQQMZGIRJ-UHFFFAOYSA-N
XLogP9.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.13
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
methane;nonyl 2-methylprop-2-enoate
CID 174847930
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
dodecyl 2-methylprop-2-enoate;propyl 2-methylprop-2-enoate
CID 87150170
chloro-diethyl-di(nonyl)-λ5-phosphane
CID 140527901
12-octoxydodecyl 2-methylprop-2-enoate
CID 139797904
dodecyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 18508448

Frequently Asked Questions

What is the IUPAC name of 2-(chloro-diethyl-hexadecyl-λ5-phosphanyl)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(chloro-diethyl-hexadecyl-λ5-phosphanyl)ethyl 2-methylprop-2-enoate (CID 139809155) is 2-(chloro-diethyl-hexadecyl-λ5-phosphanyl)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(chloro-diethyl-hexadecyl-λ5-phosphanyl)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(chloro-diethyl-hexadecyl-λ5-phosphanyl)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCP(Cl)(CC)(CC)CCCCCCCCCCCCCCCC.
What is the InChIKey of 2-(chloro-diethyl-hexadecyl-λ5-phosphanyl)ethyl 2-methylprop-2-enoate?
The InChIKey is HKSDXLQQMZGIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52ClO2P/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-23-30(27,7-2,8-3)24-22-29-26(28)25(4)5/h4,6-24H2,1-3,5H3.
What are the key properties of 2-(chloro-diethyl-hexadecyl-λ5-phosphanyl)ethyl 2-methylprop-2-enoate?
2-(chloro-diethyl-hexadecyl-λ5-phosphanyl)ethyl 2-methylprop-2-enoate has a molecular weight of 463.13 g/mol, XLogP of 9.33, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloro-diethyl-hexadecyl-λ5-phosphanyl)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 139809155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).