10-oxo-10-(phenylmethoxycarbonyloxymethoxy)-9-(phenylmethoxycarbonyloxymethyl)decanoic acid

C28H34O10 — CID 69026786

IUPAC10-oxo-10-(phenylmethoxycarbonyloxymethoxy)-9-(phenylmethoxycarbonyloxymethyl)decanoic acid
SMILESO=C(O)CCCCCCCC(COC(=O)OCc1ccccc1)C(=O)OCOC(=O)OCc1ccccc1
InChIInChI=1S/C28H34O10/c29-25(30)17-11-3-1-2-10-16-24(20-36-27(32)34-18-22-12-6-4-7-13-22)26(31)37-21-38-28(33)35-19-23-14-8-5-9-15-23/h4-9,12-15,24H,1-3,10-11,16-21H2,(H,29,30)
InChIKeyHAWZFKMGZZNWOL-UHFFFAOYSA-N
MW530.57 g/mol
LogP5.63
Rot. Bonds17

About 10-oxo-10-(phenylmethoxycarbonyloxymethoxy)-9-(phenylmethoxycarbonyloxymethyl)decanoic acid

10-oxo-10-(phenylmethoxycarbonyloxymethoxy)-9-(phenylmethoxycarbonyloxymethyl)decanoic acid (PubChem CID 69026786) has the molecular formula C28H34O10 and a molecular weight of 530.57 g/mol. Its IUPAC name is 10-oxo-10-(phenylmethoxycarbonyloxymethoxy)-9-(phenylmethoxycarbonyloxymethyl)decanoic acid.

Molecular Properties

Compound Name10-oxo-10-(phenylmethoxycarbonyloxymethoxy)-9-(phenylmethoxycarbonyloxymethyl)decanoic acid
PubChem CID69026786
Molecular FormulaC28H34O10
Molecular Weight530.57 g/mol
Exact Mass530.22
IUPAC Name10-oxo-10-(phenylmethoxycarbonyloxymethoxy)-9-(phenylmethoxycarbonyloxymethyl)decanoic acid
SMILESO=C(O)CCCCCCCC(COC(=O)OCc1ccccc1)C(=O)OCOC(=O)OCc1ccccc1
InChIInChI=1S/C28H34O10/c29-25(30)17-11-3-1-2-10-16-24(20-36-27(32)34-18-22-12-6-4-7-13-22)26(31)37-21-38-28(33)35-19-23-14-8-5-9-15-23/h4-9,12-15,24H,1-3,10-11,16-21H2,(H,29,30)
InChIKeyHAWZFKMGZZNWOL-UHFFFAOYSA-N
XLogP5.63
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

8-benzyl-9-[(2-benzyl-8-carboxyoctanoyl)oxymethoxy]-9-oxononanoic acid
CID 68807133
10-(benzoyloxymethoxy)-9-(benzoyloxymethyl)-10-oxodecanoic acid
CID 69022993
7-phenylmethoxycarbonylnonanoic acid
CID 154313414
12-(acetyloxymethoxy)-11-(acetyloxymethyl)-12-oxododecanoic acid
CID 87662176
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
10-oxo-10-(propanoyloxymethoxy)-9-(propanoyloxymethyl)decanoic acid
CID 87661283
benzyl 2-hydroxydodecyl carbonate
CID 139815173
8-phenylmethoxycarbonyloxy-7-(1-phenylmethoxycarbonyloxyethoxycarbonyl)nonanoic acid
CID 69023844
benzyl 2-decyldodecanoate
CID 129279401
4-phenylmethoxycarbonyloctanoic acid
CID 68803226
6-[methyl(phenylmethoxycarbonyl)amino]heptanoic acid
CID 57011998
benzyl 2-propyldecanoate
CID 175305414

Frequently Asked Questions

What is the IUPAC name of 10-oxo-10-(phenylmethoxycarbonyloxymethoxy)-9-(phenylmethoxycarbonyloxymethyl)decanoic acid?
The IUPAC name of 10-oxo-10-(phenylmethoxycarbonyloxymethoxy)-9-(phenylmethoxycarbonyloxymethyl)decanoic acid (CID 69026786) is 10-oxo-10-(phenylmethoxycarbonyloxymethoxy)-9-(phenylmethoxycarbonyloxymethyl)decanoic acid.
What is the SMILES notation for 10-oxo-10-(phenylmethoxycarbonyloxymethoxy)-9-(phenylmethoxycarbonyloxymethyl)decanoic acid?
The canonical SMILES for 10-oxo-10-(phenylmethoxycarbonyloxymethoxy)-9-(phenylmethoxycarbonyloxymethyl)decanoic acid is O=C(O)CCCCCCCC(COC(=O)OCc1ccccc1)C(=O)OCOC(=O)OCc1ccccc1.
What is the InChIKey of 10-oxo-10-(phenylmethoxycarbonyloxymethoxy)-9-(phenylmethoxycarbonyloxymethyl)decanoic acid?
The InChIKey is HAWZFKMGZZNWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O10/c29-25(30)17-11-3-1-2-10-16-24(20-36-27(32)34-18-22-12-6-4-7-13-22)26(31)37-21-38-28(33)35-19-23-14-8-5-9-15-23/h4-9,12-15,24H,1-3,10-11,16-21H2,(H,29,30).
What are the key properties of 10-oxo-10-(phenylmethoxycarbonyloxymethoxy)-9-(phenylmethoxycarbonyloxymethyl)decanoic acid?
10-oxo-10-(phenylmethoxycarbonyloxymethoxy)-9-(phenylmethoxycarbonyloxymethyl)decanoic acid has a molecular weight of 530.57 g/mol, XLogP of 5.63, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-oxo-10-(phenylmethoxycarbonyloxymethoxy)-9-(phenylmethoxycarbonyloxymethyl)decanoic acid is sourced from PubChem (CID 69026786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).