2,2-bis(1-phenylmethoxycarbonyloxyethyl)heptanedioic acid

C27H32O10 — CID 69025459

IUPAC2,2-bis(1-phenylmethoxycarbonyloxyethyl)heptanedioic acid
SMILESCC(OC(=O)OCc1ccccc1)C(CCCCC(=O)O)(C(=O)O)C(C)OC(=O)OCc1ccccc1
InChIInChI=1S/C27H32O10/c1-19(36-25(32)34-17-21-11-5-3-6-12-21)27(24(30)31,16-10-9-15-23(28)29)20(2)37-26(33)35-18-22-13-7-4-8-14-22/h3-8,11-14,19-20H,9-10,15-18H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyUFBHBMFCWKXDGL-UHFFFAOYSA-N
MW516.54 g/mol
LogP5.19
Rot. Bonds14

About 2,2-bis(1-phenylmethoxycarbonyloxyethyl)heptanedioic acid

2,2-bis(1-phenylmethoxycarbonyloxyethyl)heptanedioic acid (PubChem CID 69025459) has the molecular formula C27H32O10 and a molecular weight of 516.54 g/mol. Its IUPAC name is 2,2-bis(1-phenylmethoxycarbonyloxyethyl)heptanedioic acid.

Molecular Properties

Compound Name2,2-bis(1-phenylmethoxycarbonyloxyethyl)heptanedioic acid
PubChem CID69025459
Molecular FormulaC27H32O10
Molecular Weight516.54 g/mol
Exact Mass516.20
IUPAC Name2,2-bis(1-phenylmethoxycarbonyloxyethyl)heptanedioic acid
SMILESCC(OC(=O)OCc1ccccc1)C(CCCCC(=O)O)(C(=O)O)C(C)OC(=O)OCc1ccccc1
InChIInChI=1S/C27H32O10/c1-19(36-25(32)34-17-21-11-5-3-6-12-21)27(24(30)31,16-10-9-15-23(28)29)20(2)37-26(33)35-18-22-13-7-4-8-14-22/h3-8,11-14,19-20H,9-10,15-18H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyUFBHBMFCWKXDGL-UHFFFAOYSA-N
XLogP5.19
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.54
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-phenylmethoxycarbonyloxy-7-(1-phenylmethoxycarbonyloxyethoxycarbonyl)nonanoic acid
CID 69023844
benzyl 1-propan-2-yloxyethyl carbonate
CID 118149586
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
7-phenylmethoxycarbonylnonanoic acid
CID 154313414
2-phenylmethoxycarbonyloxybutanoic acid
CID 126720889
2,2-bis(1-phenylethyl)hexanedioic acid
CID 19695747
benzyl 8,8-difluoro-2-oxononanoate
CID 134392727
6-[methyl(phenylmethoxycarbonyl)amino]heptanoic acid
CID 57011998
benzyl 8-hydroxy-8-methyl-2-oxononanoate
CID 134392729
[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] octadecanoate
CID 140818590
benzyl 1-thiocyanatoethyl carbonate
CID 14026956
benzyl 1,2,2-trifluoroethyl carbonate
CID 70262642

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(1-phenylmethoxycarbonyloxyethyl)heptanedioic acid?
The IUPAC name of 2,2-bis(1-phenylmethoxycarbonyloxyethyl)heptanedioic acid (CID 69025459) is 2,2-bis(1-phenylmethoxycarbonyloxyethyl)heptanedioic acid.
What is the SMILES notation for 2,2-bis(1-phenylmethoxycarbonyloxyethyl)heptanedioic acid?
The canonical SMILES for 2,2-bis(1-phenylmethoxycarbonyloxyethyl)heptanedioic acid is CC(OC(=O)OCc1ccccc1)C(CCCCC(=O)O)(C(=O)O)C(C)OC(=O)OCc1ccccc1.
What is the InChIKey of 2,2-bis(1-phenylmethoxycarbonyloxyethyl)heptanedioic acid?
The InChIKey is UFBHBMFCWKXDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O10/c1-19(36-25(32)34-17-21-11-5-3-6-12-21)27(24(30)31,16-10-9-15-23(28)29)20(2)37-26(33)35-18-22-13-7-4-8-14-22/h3-8,11-14,19-20H,9-10,15-18H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 2,2-bis(1-phenylmethoxycarbonyloxyethyl)heptanedioic acid?
2,2-bis(1-phenylmethoxycarbonyloxyethyl)heptanedioic acid has a molecular weight of 516.54 g/mol, XLogP of 5.19, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(1-phenylmethoxycarbonyloxyethyl)heptanedioic acid is sourced from PubChem (CID 69025459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).