4-(6-prop-2-enoylperoxyhexoxy)-2-[4-(6-prop-2-enoylperoxyhexoxy)phenyl]benzoic acid

C31H38O10 — CID 175449935

IUPAC4-(6-prop-2-enoylperoxyhexoxy)-2-[4-(6-prop-2-enoylperoxyhexoxy)phenyl]benzoic acid
SMILESC=CC(=O)OOCCCCCCOc1ccc(-c2cc(OCCCCCCOOC(=O)C=C)ccc2C(=O)O)cc1
InChIInChI=1S/C31H38O10/c1-3-29(32)40-38-21-11-7-5-9-19-36-25-15-13-24(14-16-25)28-23-26(17-18-27(28)31(34)35)37-20-10-6-8-12-22-39-41-30(33)4-2/h3-4,13-18,23H,1-2,5-12,19-22H2,(H,34,35)
InChIKeyRUHHRPNMCNKAEE-UHFFFAOYSA-N
MW570.64 g/mol
LogP6.25
Rot. Bonds22

About 4-(6-prop-2-enoylperoxyhexoxy)-2-[4-(6-prop-2-enoylperoxyhexoxy)phenyl]benzoic acid

4-(6-prop-2-enoylperoxyhexoxy)-2-[4-(6-prop-2-enoylperoxyhexoxy)phenyl]benzoic acid (PubChem CID 175449935) has the molecular formula C31H38O10 and a molecular weight of 570.64 g/mol. Its IUPAC name is 4-(6-prop-2-enoylperoxyhexoxy)-2-[4-(6-prop-2-enoylperoxyhexoxy)phenyl]benzoic acid.

Molecular Properties

Compound Name4-(6-prop-2-enoylperoxyhexoxy)-2-[4-(6-prop-2-enoylperoxyhexoxy)phenyl]benzoic acid
PubChem CID175449935
Molecular FormulaC31H38O10
Molecular Weight570.64 g/mol
Exact Mass570.25
IUPAC Name4-(6-prop-2-enoylperoxyhexoxy)-2-[4-(6-prop-2-enoylperoxyhexoxy)phenyl]benzoic acid
SMILESC=CC(=O)OOCCCCCCOc1ccc(-c2cc(OCCCCCCOOC(=O)C=C)ccc2C(=O)O)cc1
InChIInChI=1S/C31H38O10/c1-3-29(32)40-38-21-11-7-5-9-19-36-25-15-13-24(14-16-25)28-23-26(17-18-27(28)31(34)35)37-20-10-6-8-12-22-39-41-30(33)4-2/h3-4,13-18,23H,1-2,5-12,19-22H2,(H,34,35)
InChIKeyRUHHRPNMCNKAEE-UHFFFAOYSA-N
XLogP6.25
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.64
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxyphenyl)-4-(6-prop-2-enoyloxyhexoxy)benzoic acid
CID 67066904
2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370
4-(5-prop-2-enoyloxypentoxy)-2-[4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]benzoic acid
CID 175090806
4-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoic acid
CID 175126458
2-fluoro-4-(4-undec-10-enoxyphenyl)benzoic acid
CID 139786123
4-pentoxy-2-(4-pentylphenyl)benzoic acid
CID 67863047
2-[4-[2-methoxycarbonyl-5-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid
CID 175736508
2-[4-[2-carboxylato-5-(6-prop-2-enoyloxyhexoxy)phenyl]-3-methylphenyl]-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 154048758
4-dodecoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid
CID 172765540
2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-4-undecoxybenzoic acid
CID 172773419
2-[6-(2-carboxy-5-prop-2-enoxyphenyl)naphthalen-2-yl]-4-prop-2-enoxybenzoic acid
CID 69100488
6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59768932

Frequently Asked Questions

What is the IUPAC name of 4-(6-prop-2-enoylperoxyhexoxy)-2-[4-(6-prop-2-enoylperoxyhexoxy)phenyl]benzoic acid?
The IUPAC name of 4-(6-prop-2-enoylperoxyhexoxy)-2-[4-(6-prop-2-enoylperoxyhexoxy)phenyl]benzoic acid (CID 175449935) is 4-(6-prop-2-enoylperoxyhexoxy)-2-[4-(6-prop-2-enoylperoxyhexoxy)phenyl]benzoic acid.
What is the SMILES notation for 4-(6-prop-2-enoylperoxyhexoxy)-2-[4-(6-prop-2-enoylperoxyhexoxy)phenyl]benzoic acid?
The canonical SMILES for 4-(6-prop-2-enoylperoxyhexoxy)-2-[4-(6-prop-2-enoylperoxyhexoxy)phenyl]benzoic acid is C=CC(=O)OOCCCCCCOc1ccc(-c2cc(OCCCCCCOOC(=O)C=C)ccc2C(=O)O)cc1.
What is the InChIKey of 4-(6-prop-2-enoylperoxyhexoxy)-2-[4-(6-prop-2-enoylperoxyhexoxy)phenyl]benzoic acid?
The InChIKey is RUHHRPNMCNKAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O10/c1-3-29(32)40-38-21-11-7-5-9-19-36-25-15-13-24(14-16-25)28-23-26(17-18-27(28)31(34)35)37-20-10-6-8-12-22-39-41-30(33)4-2/h3-4,13-18,23H,1-2,5-12,19-22H2,(H,34,35).
What are the key properties of 4-(6-prop-2-enoylperoxyhexoxy)-2-[4-(6-prop-2-enoylperoxyhexoxy)phenyl]benzoic acid?
4-(6-prop-2-enoylperoxyhexoxy)-2-[4-(6-prop-2-enoylperoxyhexoxy)phenyl]benzoic acid has a molecular weight of 570.64 g/mol, XLogP of 6.25, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-prop-2-enoylperoxyhexoxy)-2-[4-(6-prop-2-enoylperoxyhexoxy)phenyl]benzoic acid is sourced from PubChem (CID 175449935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).