1-O-(2-hydroxypropyl) 4-O-(10-oxo-10-phenylmethoxydecan-5-yl) (Z)-but-2-enedioate

C24H34O7 — CID 154601448

IUPAC1-O-(2-hydroxypropyl) 4-O-(10-oxo-10-phenylmethoxydecan-5-yl) (Z)-but-2-enedioate
SMILESCCCCC(CCCCC(=O)OCc1ccccc1)OC(=O)/C=C\C(=O)OCC(C)O
InChIInChI=1S/C24H34O7/c1-3-4-12-21(31-24(28)16-15-23(27)29-17-19(2)25)13-8-9-14-22(26)30-18-20-10-6-5-7-11-20/h5-7,10-11,15-16,19,21,25H,3-4,8-9,12-14,17-18H2,1-2H3/b16-15-
InChIKeyOBEHDFIJMOUEFQ-NXVVXOECSA-N
MW434.53 g/mol
LogP3.87
Rot. Bonds15

About 1-O-(2-hydroxypropyl) 4-O-(10-oxo-10-phenylmethoxydecan-5-yl) (Z)-but-2-enedioate

1-O-(2-hydroxypropyl) 4-O-(10-oxo-10-phenylmethoxydecan-5-yl) (Z)-but-2-enedioate (PubChem CID 154601448) has the molecular formula C24H34O7 and a molecular weight of 434.53 g/mol. Its IUPAC name is 1-O-(2-hydroxypropyl) 4-O-(10-oxo-10-phenylmethoxydecan-5-yl) (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(2-hydroxypropyl) 4-O-(10-oxo-10-phenylmethoxydecan-5-yl) (Z)-but-2-enedioate
PubChem CID154601448
Molecular FormulaC24H34O7
Molecular Weight434.53 g/mol
Exact Mass434.23
IUPAC Name1-O-(2-hydroxypropyl) 4-O-(10-oxo-10-phenylmethoxydecan-5-yl) (Z)-but-2-enedioate
SMILESCCCCC(CCCCC(=O)OCc1ccccc1)OC(=O)/C=C\C(=O)OCC(C)O
InChIInChI=1S/C24H34O7/c1-3-4-12-21(31-24(28)16-15-23(27)29-17-19(2)25)13-8-9-14-22(26)30-18-20-10-6-5-7-11-20/h5-7,10-11,15-16,19,21,25H,3-4,8-9,12-14,17-18H2,1-2H3/b16-15-
InChIKeyOBEHDFIJMOUEFQ-NXVVXOECSA-N
XLogP3.87
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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benzyl heptadecanoate
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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxypropyl) 4-O-(10-oxo-10-phenylmethoxydecan-5-yl) (Z)-but-2-enedioate?
The IUPAC name of 1-O-(2-hydroxypropyl) 4-O-(10-oxo-10-phenylmethoxydecan-5-yl) (Z)-but-2-enedioate (CID 154601448) is 1-O-(2-hydroxypropyl) 4-O-(10-oxo-10-phenylmethoxydecan-5-yl) (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-(2-hydroxypropyl) 4-O-(10-oxo-10-phenylmethoxydecan-5-yl) (Z)-but-2-enedioate?
The canonical SMILES for 1-O-(2-hydroxypropyl) 4-O-(10-oxo-10-phenylmethoxydecan-5-yl) (Z)-but-2-enedioate is CCCCC(CCCCC(=O)OCc1ccccc1)OC(=O)/C=C\C(=O)OCC(C)O.
What is the InChIKey of 1-O-(2-hydroxypropyl) 4-O-(10-oxo-10-phenylmethoxydecan-5-yl) (Z)-but-2-enedioate?
The InChIKey is OBEHDFIJMOUEFQ-NXVVXOECSA-N. The full InChI is InChI=1S/C24H34O7/c1-3-4-12-21(31-24(28)16-15-23(27)29-17-19(2)25)13-8-9-14-22(26)30-18-20-10-6-5-7-11-20/h5-7,10-11,15-16,19,21,25H,3-4,8-9,12-14,17-18H2,1-2H3/b16-15-.
What are the key properties of 1-O-(2-hydroxypropyl) 4-O-(10-oxo-10-phenylmethoxydecan-5-yl) (Z)-but-2-enedioate?
1-O-(2-hydroxypropyl) 4-O-(10-oxo-10-phenylmethoxydecan-5-yl) (Z)-but-2-enedioate has a molecular weight of 434.53 g/mol, XLogP of 3.87, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxypropyl) 4-O-(10-oxo-10-phenylmethoxydecan-5-yl) (Z)-but-2-enedioate is sourced from PubChem (CID 154601448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).