2-[4-(12-prop-2-enoyloxydodecoxy)phenoxy]carbonylbenzoic acid

C29H36O7 — CID 67719817

IUPAC2-[4-(12-prop-2-enoyloxydodecoxy)phenoxy]carbonylbenzoic acid
SMILESC=CC(=O)OCCCCCCCCCCCCOc1ccc(OC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H36O7/c1-2-27(30)35-22-14-10-8-6-4-3-5-7-9-13-21-34-23-17-19-24(20-18-23)36-29(33)26-16-12-11-15-25(26)28(31)32/h2,11-12,15-20H,1,3-10,13-14,21-22H2,(H,31,32)
InChIKeyBFZBUGBMDRBUPQ-UHFFFAOYSA-N
MW496.60 g/mol
LogP6.61
Rot. Bonds18

About 2-[4-(12-prop-2-enoyloxydodecoxy)phenoxy]carbonylbenzoic acid

2-[4-(12-prop-2-enoyloxydodecoxy)phenoxy]carbonylbenzoic acid (PubChem CID 67719817) has the molecular formula C29H36O7 and a molecular weight of 496.60 g/mol. Its IUPAC name is 2-[4-(12-prop-2-enoyloxydodecoxy)phenoxy]carbonylbenzoic acid.

Molecular Properties

Compound Name2-[4-(12-prop-2-enoyloxydodecoxy)phenoxy]carbonylbenzoic acid
PubChem CID67719817
Molecular FormulaC29H36O7
Molecular Weight496.60 g/mol
Exact Mass496.25
IUPAC Name2-[4-(12-prop-2-enoyloxydodecoxy)phenoxy]carbonylbenzoic acid
SMILESC=CC(=O)OCCCCCCCCCCCCOc1ccc(OC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H36O7/c1-2-27(30)35-22-14-10-8-6-4-3-5-7-9-13-21-34-23-17-19-24(20-18-23)36-29(33)26-16-12-11-15-25(26)28(31)32/h2,11-12,15-20H,1,3-10,13-14,21-22H2,(H,31,32)
InChIKeyBFZBUGBMDRBUPQ-UHFFFAOYSA-N
XLogP6.61
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.60
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 159577137
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
bis(25-prop-2-enoyloxypentacosyl) benzene-1,2-dicarboxylate
CID 101299992
bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
CID 101300004
8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate
CID 150942028
[4-(8-prop-2-enoyloxyoctoxy)phenoxy]carbonyl benzoate
CID 140974626
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium
CID 159862866
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148

Frequently Asked Questions

What is the IUPAC name of 2-[4-(12-prop-2-enoyloxydodecoxy)phenoxy]carbonylbenzoic acid?
The IUPAC name of 2-[4-(12-prop-2-enoyloxydodecoxy)phenoxy]carbonylbenzoic acid (CID 67719817) is 2-[4-(12-prop-2-enoyloxydodecoxy)phenoxy]carbonylbenzoic acid.
What is the SMILES notation for 2-[4-(12-prop-2-enoyloxydodecoxy)phenoxy]carbonylbenzoic acid?
The canonical SMILES for 2-[4-(12-prop-2-enoyloxydodecoxy)phenoxy]carbonylbenzoic acid is C=CC(=O)OCCCCCCCCCCCCOc1ccc(OC(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-(12-prop-2-enoyloxydodecoxy)phenoxy]carbonylbenzoic acid?
The InChIKey is BFZBUGBMDRBUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O7/c1-2-27(30)35-22-14-10-8-6-4-3-5-7-9-13-21-34-23-17-19-24(20-18-23)36-29(33)26-16-12-11-15-25(26)28(31)32/h2,11-12,15-20H,1,3-10,13-14,21-22H2,(H,31,32).
What are the key properties of 2-[4-(12-prop-2-enoyloxydodecoxy)phenoxy]carbonylbenzoic acid?
2-[4-(12-prop-2-enoyloxydodecoxy)phenoxy]carbonylbenzoic acid has a molecular weight of 496.60 g/mol, XLogP of 6.61, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(12-prop-2-enoyloxydodecoxy)phenoxy]carbonylbenzoic acid is sourced from PubChem (CID 67719817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).