2-phosphonooxyethyl 2-methylpentadec-2-enoate

C18H35O6P — CID 57154863

IUPAC2-phosphonooxyethyl 2-methylpentadec-2-enoate
SMILESCCCCCCCCCCCCC=C(C)C(=O)OCCOP(=O)(O)O
InChIInChI=1S/C18H35O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(2)18(19)23-15-16-24-25(20,21)22/h14H,3-13,15-16H2,1-2H3,(H2,20,21,22)
InChIKeyKJNMTRPELYIJPE-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.90
Rot. Bonds16

About 2-phosphonooxyethyl 2-methylpentadec-2-enoate

2-phosphonooxyethyl 2-methylpentadec-2-enoate (PubChem CID 57154863) has the molecular formula C18H35O6P and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-phosphonooxyethyl 2-methylpentadec-2-enoate.

Molecular Properties

Compound Name2-phosphonooxyethyl 2-methylpentadec-2-enoate
PubChem CID57154863
Molecular FormulaC18H35O6P
Molecular Weight378.45 g/mol
Exact Mass378.22
IUPAC Name2-phosphonooxyethyl 2-methylpentadec-2-enoate
SMILESCCCCCCCCCCCCC=C(C)C(=O)OCCOP(=O)(O)O
InChIInChI=1S/C18H35O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(2)18(19)23-15-16-24-25(20,21)22/h14H,3-13,15-16H2,1-2H3,(H2,20,21,22)
InChIKeyKJNMTRPELYIJPE-UHFFFAOYSA-N
XLogP4.90
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

heptyl 2-methylhexadec-2-enoate
CID 174820936
dodecyl 2-methylhenicos-2-enoate
CID 57172953
propyl 2-methyltridec-2-enoate
CID 174821186
heptyl 2-methylundec-2-enoate
CID 174231744
icosyl 2-methyltricos-2-enoate
CID 90881383
nonyl 2-methylnon-2-enoate
CID 175301846
2-(2-methylprop-2-enoyloxy)ethyl 2-methylheptadec-2-enoate
CID 175232139
propyl (E)-2-methylhept-2-enoate
CID 13122849
2-methylpentadec-2-enoyl 2-methylhenicos-2-enoate
CID 173367068
2-hydroxyethyl 2-methylhept-2-enoate
CID 154084583
amino 2-methylpentadec-2-enoate;hydrochloride
CID 174293023
butyl 2-methylundec-2-enoate;methyl prop-2-enoate
CID 174897680

Frequently Asked Questions

What is the IUPAC name of 2-phosphonooxyethyl 2-methylpentadec-2-enoate?
The IUPAC name of 2-phosphonooxyethyl 2-methylpentadec-2-enoate (CID 57154863) is 2-phosphonooxyethyl 2-methylpentadec-2-enoate.
What is the SMILES notation for 2-phosphonooxyethyl 2-methylpentadec-2-enoate?
The canonical SMILES for 2-phosphonooxyethyl 2-methylpentadec-2-enoate is CCCCCCCCCCCCC=C(C)C(=O)OCCOP(=O)(O)O.
What is the InChIKey of 2-phosphonooxyethyl 2-methylpentadec-2-enoate?
The InChIKey is KJNMTRPELYIJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(2)18(19)23-15-16-24-25(20,21)22/h14H,3-13,15-16H2,1-2H3,(H2,20,21,22).
What are the key properties of 2-phosphonooxyethyl 2-methylpentadec-2-enoate?
2-phosphonooxyethyl 2-methylpentadec-2-enoate has a molecular weight of 378.45 g/mol, XLogP of 4.90, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phosphonooxyethyl 2-methylpentadec-2-enoate is sourced from PubChem (CID 57154863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).