phthalic acid;2-prop-2-enoyloxyethyl octadecanoate

C31H48O8 — CID 159282243

IUPACphthalic acid;2-prop-2-enoyloxyethyl octadecanoate
SMILESC=CC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCC.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C23H42O4.C8H6O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)27-21-20-26-22(24)4-2;9-7(10)5-3-1-2-4-6(5)8(11)12/h4H,2-3,5-21H2,1H3;1-4H,(H,9,10)(H,11,12)
InChIKeyKZBJFEWMZUYCNX-UHFFFAOYSA-N
MW548.72 g/mol
LogP7.60
Rot. Bonds22

About phthalic acid;2-prop-2-enoyloxyethyl octadecanoate

phthalic acid;2-prop-2-enoyloxyethyl octadecanoate (PubChem CID 159282243) has the molecular formula C31H48O8 and a molecular weight of 548.72 g/mol. Its IUPAC name is phthalic acid;2-prop-2-enoyloxyethyl octadecanoate.

Molecular Properties

Compound Namephthalic acid;2-prop-2-enoyloxyethyl octadecanoate
PubChem CID159282243
Molecular FormulaC31H48O8
Molecular Weight548.72 g/mol
Exact Mass548.33
IUPAC Namephthalic acid;2-prop-2-enoyloxyethyl octadecanoate
SMILESC=CC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCC.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C23H42O4.C8H6O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)27-21-20-26-22(24)4-2;9-7(10)5-3-1-2-4-6(5)8(11)12/h4H,2-3,5-21H2,1H3;1-4H,(H,9,10)(H,11,12)
InChIKeyKZBJFEWMZUYCNX-UHFFFAOYSA-N
XLogP7.60
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.72
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
6-prop-2-enoyloxyhexyl octanoate
CID 54500825
2-prop-2-enoyloxyethyl 4-phenylbutanoate
CID 66685598
2-phenoxyethyl pentadecanoate
CID 21424175
2-phenoxyethyl undecanoate
CID 54508523
styrene;tridecyl prop-2-enoate
CID 70120047
2-(2-nonylphenyl)ethyl prop-2-enoate
CID 67822598
2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;tributylazanium
CID 161362423
decane;phthalic acid
CID 158763790
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
decyl 5-phenylpentanoate
CID 91723581
5-phenylpentyl octanoate
CID 102283660

Frequently Asked Questions

What is the IUPAC name of phthalic acid;2-prop-2-enoyloxyethyl octadecanoate?
The IUPAC name of phthalic acid;2-prop-2-enoyloxyethyl octadecanoate (CID 159282243) is phthalic acid;2-prop-2-enoyloxyethyl octadecanoate.
What is the SMILES notation for phthalic acid;2-prop-2-enoyloxyethyl octadecanoate?
The canonical SMILES for phthalic acid;2-prop-2-enoyloxyethyl octadecanoate is C=CC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCC.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of phthalic acid;2-prop-2-enoyloxyethyl octadecanoate?
The InChIKey is KZBJFEWMZUYCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O4.C8H6O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)27-21-20-26-22(24)4-2;9-7(10)5-3-1-2-4-6(5)8(11)12/h4H,2-3,5-21H2,1H3;1-4H,(H,9,10)(H,11,12).
What are the key properties of phthalic acid;2-prop-2-enoyloxyethyl octadecanoate?
phthalic acid;2-prop-2-enoyloxyethyl octadecanoate has a molecular weight of 548.72 g/mol, XLogP of 7.60, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phthalic acid;2-prop-2-enoyloxyethyl octadecanoate is sourced from PubChem (CID 159282243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).