8-phenylmethoxycarbonyloxy-7-(1-phenylmethoxycarbonyloxyethoxycarbonyl)nonanoic acid

C28H34O10 — CID 69023844

IUPAC8-phenylmethoxycarbonyloxy-7-(1-phenylmethoxycarbonyloxyethoxycarbonyl)nonanoic acid
SMILESCC(OC(=O)OCc1ccccc1)OC(=O)C(CCCCCC(=O)O)C(C)OC(=O)OCc1ccccc1
InChIInChI=1S/C28H34O10/c1-20(36-27(32)34-18-22-12-6-3-7-13-22)24(16-10-5-11-17-25(29)30)26(31)37-21(2)38-28(33)35-19-23-14-8-4-9-15-23/h3-4,6-9,12-15,20-21,24H,5,10-11,16-19H2,1-2H3,(H,29,30)
InChIKeyCWJOOYCCAHYYRE-UHFFFAOYSA-N
MW530.57 g/mol
LogP5.62
Rot. Bonds15

About 8-phenylmethoxycarbonyloxy-7-(1-phenylmethoxycarbonyloxyethoxycarbonyl)nonanoic acid

8-phenylmethoxycarbonyloxy-7-(1-phenylmethoxycarbonyloxyethoxycarbonyl)nonanoic acid (PubChem CID 69023844) has the molecular formula C28H34O10 and a molecular weight of 530.57 g/mol. Its IUPAC name is 8-phenylmethoxycarbonyloxy-7-(1-phenylmethoxycarbonyloxyethoxycarbonyl)nonanoic acid.

Molecular Properties

Compound Name8-phenylmethoxycarbonyloxy-7-(1-phenylmethoxycarbonyloxyethoxycarbonyl)nonanoic acid
PubChem CID69023844
Molecular FormulaC28H34O10
Molecular Weight530.57 g/mol
Exact Mass530.22
IUPAC Name8-phenylmethoxycarbonyloxy-7-(1-phenylmethoxycarbonyloxyethoxycarbonyl)nonanoic acid
SMILESCC(OC(=O)OCc1ccccc1)OC(=O)C(CCCCCC(=O)O)C(C)OC(=O)OCc1ccccc1
InChIInChI=1S/C28H34O10/c1-20(36-27(32)34-18-22-12-6-3-7-13-22)24(16-10-5-11-17-25(29)30)26(31)37-21(2)38-28(33)35-19-23-14-8-4-9-15-23/h3-4,6-9,12-15,20-21,24H,5,10-11,16-19H2,1-2H3,(H,29,30)
InChIKeyCWJOOYCCAHYYRE-UHFFFAOYSA-N
XLogP5.62
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 55.62
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

12-butanoyloxy-11-(1-butanoyloxyethoxycarbonyl)tridecanoic acid
CID 87663296
2,2-bis(1-phenylmethoxycarbonyloxyethyl)heptanedioic acid
CID 69025459
7-phenylmethoxycarbonylnonanoic acid
CID 154313414
benzyl 1-propan-2-yloxyethyl carbonate
CID 118149586
6-[methyl(phenylmethoxycarbonyl)amino]heptanoic acid
CID 57011998
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
10-oxo-10-(phenylmethoxycarbonyloxymethoxy)-9-(phenylmethoxycarbonyloxymethyl)decanoic acid
CID 69026786
6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid
CID 155369198
8-benzyl-9-[(2-benzyl-8-carboxyoctanoyl)oxymethoxy]-9-oxononanoic acid
CID 68807133
benzyl (2S,3S,4R)-3-hydroxy-2,4,16-trimethylheptadecanoate
CID 132511373
10-O-benzyl 1-O-(8-methylnonyl) decanedioate
CID 174534617
16-methyl-15-propan-2-yloxycarbonylheptadecanoic acid
CID 89462751

Frequently Asked Questions

What is the IUPAC name of 8-phenylmethoxycarbonyloxy-7-(1-phenylmethoxycarbonyloxyethoxycarbonyl)nonanoic acid?
The IUPAC name of 8-phenylmethoxycarbonyloxy-7-(1-phenylmethoxycarbonyloxyethoxycarbonyl)nonanoic acid (CID 69023844) is 8-phenylmethoxycarbonyloxy-7-(1-phenylmethoxycarbonyloxyethoxycarbonyl)nonanoic acid.
What is the SMILES notation for 8-phenylmethoxycarbonyloxy-7-(1-phenylmethoxycarbonyloxyethoxycarbonyl)nonanoic acid?
The canonical SMILES for 8-phenylmethoxycarbonyloxy-7-(1-phenylmethoxycarbonyloxyethoxycarbonyl)nonanoic acid is CC(OC(=O)OCc1ccccc1)OC(=O)C(CCCCCC(=O)O)C(C)OC(=O)OCc1ccccc1.
What is the InChIKey of 8-phenylmethoxycarbonyloxy-7-(1-phenylmethoxycarbonyloxyethoxycarbonyl)nonanoic acid?
The InChIKey is CWJOOYCCAHYYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O10/c1-20(36-27(32)34-18-22-12-6-3-7-13-22)24(16-10-5-11-17-25(29)30)26(31)37-21(2)38-28(33)35-19-23-14-8-4-9-15-23/h3-4,6-9,12-15,20-21,24H,5,10-11,16-19H2,1-2H3,(H,29,30).
What are the key properties of 8-phenylmethoxycarbonyloxy-7-(1-phenylmethoxycarbonyloxyethoxycarbonyl)nonanoic acid?
8-phenylmethoxycarbonyloxy-7-(1-phenylmethoxycarbonyloxyethoxycarbonyl)nonanoic acid has a molecular weight of 530.57 g/mol, XLogP of 5.62, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenylmethoxycarbonyloxy-7-(1-phenylmethoxycarbonyloxyethoxycarbonyl)nonanoic acid is sourced from PubChem (CID 69023844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).