2-[(E)-5-[3-[(3R)-3-hydroxybutyl]-1,4-dioxan-2-yl]pent-1-enyl]-4,6-bis(phenylmethoxy)benzoic acid

C34H40O7 — CID 86734265

IUPAC2-[(E)-5-[3-[(3R)-3-hydroxybutyl]-1,4-dioxan-2-yl]pent-1-enyl]-4,6-bis(phenylmethoxy)benzoic acid
SMILESC[C@@H](O)CCC1OCCOC1CCC/C=C/c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1C(=O)O
InChIInChI=1S/C34H40O7/c1-25(35)17-18-31-30(38-19-20-39-31)16-10-4-9-15-28-21-29(40-23-26-11-5-2-6-12-26)22-32(33(28)34(36)37)41-24-27-13-7-3-8-14-27/h2-3,5-9,11-15,21-22,25,30-31,35H,4,10,16-20,23-24H2,1H3,(H,36,37)/b15-9+/t25-,30?,31?/m1/s1
InChIKeyCOHURBIMZURVGR-TZKNCAGGSA-N
MW560.69 g/mol
LogP6.67
Rot. Bonds15

About 2-[(E)-5-[3-[(3R)-3-hydroxybutyl]-1,4-dioxan-2-yl]pent-1-enyl]-4,6-bis(phenylmethoxy)benzoic acid

2-[(E)-5-[3-[(3R)-3-hydroxybutyl]-1,4-dioxan-2-yl]pent-1-enyl]-4,6-bis(phenylmethoxy)benzoic acid (PubChem CID 86734265) has the molecular formula C34H40O7 and a molecular weight of 560.69 g/mol. Its IUPAC name is 2-[(E)-5-[3-[(3R)-3-hydroxybutyl]-1,4-dioxan-2-yl]pent-1-enyl]-4,6-bis(phenylmethoxy)benzoic acid.

Molecular Properties

Compound Name2-[(E)-5-[3-[(3R)-3-hydroxybutyl]-1,4-dioxan-2-yl]pent-1-enyl]-4,6-bis(phenylmethoxy)benzoic acid
PubChem CID86734265
Molecular FormulaC34H40O7
Molecular Weight560.69 g/mol
Exact Mass560.28
IUPAC Name2-[(E)-5-[3-[(3R)-3-hydroxybutyl]-1,4-dioxan-2-yl]pent-1-enyl]-4,6-bis(phenylmethoxy)benzoic acid
SMILESC[C@@H](O)CCC1OCCOC1CCC/C=C/c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1C(=O)O
InChIInChI=1S/C34H40O7/c1-25(35)17-18-31-30(38-19-20-39-31)16-10-4-9-15-28-21-29(40-23-26-11-5-2-6-12-26)22-32(33(28)34(36)37)41-24-27-13-7-3-8-14-27/h2-3,5-9,11-15,21-22,25,30-31,35H,4,10,16-20,23-24H2,1H3,(H,36,37)/b15-9+/t25-,30?,31?/m1/s1
InChIKeyCOHURBIMZURVGR-TZKNCAGGSA-N
XLogP6.67
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-5-[3-[(3R)-3-hydroxybutyl]-1,4-dioxan-2-yl]pent-1-enyl]-4,6-bis(phenylmethoxy)benzoic acid?
The IUPAC name of 2-[(E)-5-[3-[(3R)-3-hydroxybutyl]-1,4-dioxan-2-yl]pent-1-enyl]-4,6-bis(phenylmethoxy)benzoic acid (CID 86734265) is 2-[(E)-5-[3-[(3R)-3-hydroxybutyl]-1,4-dioxan-2-yl]pent-1-enyl]-4,6-bis(phenylmethoxy)benzoic acid.
What is the SMILES notation for 2-[(E)-5-[3-[(3R)-3-hydroxybutyl]-1,4-dioxan-2-yl]pent-1-enyl]-4,6-bis(phenylmethoxy)benzoic acid?
The canonical SMILES for 2-[(E)-5-[3-[(3R)-3-hydroxybutyl]-1,4-dioxan-2-yl]pent-1-enyl]-4,6-bis(phenylmethoxy)benzoic acid is C[C@@H](O)CCC1OCCOC1CCC/C=C/c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1C(=O)O.
What is the InChIKey of 2-[(E)-5-[3-[(3R)-3-hydroxybutyl]-1,4-dioxan-2-yl]pent-1-enyl]-4,6-bis(phenylmethoxy)benzoic acid?
The InChIKey is COHURBIMZURVGR-TZKNCAGGSA-N. The full InChI is InChI=1S/C34H40O7/c1-25(35)17-18-31-30(38-19-20-39-31)16-10-4-9-15-28-21-29(40-23-26-11-5-2-6-12-26)22-32(33(28)34(36)37)41-24-27-13-7-3-8-14-27/h2-3,5-9,11-15,21-22,25,30-31,35H,4,10,16-20,23-24H2,1H3,(H,36,37)/b15-9+/t25-,30?,31?/m1/s1.
What are the key properties of 2-[(E)-5-[3-[(3R)-3-hydroxybutyl]-1,4-dioxan-2-yl]pent-1-enyl]-4,6-bis(phenylmethoxy)benzoic acid?
2-[(E)-5-[3-[(3R)-3-hydroxybutyl]-1,4-dioxan-2-yl]pent-1-enyl]-4,6-bis(phenylmethoxy)benzoic acid has a molecular weight of 560.69 g/mol, XLogP of 6.67, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-5-[3-[(3R)-3-hydroxybutyl]-1,4-dioxan-2-yl]pent-1-enyl]-4,6-bis(phenylmethoxy)benzoic acid is sourced from PubChem (CID 86734265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).