(E)-3-[4-[6-(2,2-dimethylbutanoyloxy)hexoxy]phenyl]prop-2-enoic acid

C21H30O5 — CID 89449626

IUPAC(E)-3-[4-[6-(2,2-dimethylbutanoyloxy)hexoxy]phenyl]prop-2-enoic acid
SMILESCCC(C)(C)C(=O)OCCCCCCOc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C21H30O5/c1-4-21(2,3)20(24)26-16-8-6-5-7-15-25-18-12-9-17(10-13-18)11-14-19(22)23/h9-14H,4-8,15-16H2,1-3H3,(H,22,23)/b14-11+
InChIKeyKEJPFIDLLLPJAY-SDNWHVSQSA-N
MW362.47 g/mol
LogP4.70
Rot. Bonds12

About (E)-3-[4-[6-(2,2-dimethylbutanoyloxy)hexoxy]phenyl]prop-2-enoic acid

(E)-3-[4-[6-(2,2-dimethylbutanoyloxy)hexoxy]phenyl]prop-2-enoic acid (PubChem CID 89449626) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is (E)-3-[4-[6-(2,2-dimethylbutanoyloxy)hexoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[6-(2,2-dimethylbutanoyloxy)hexoxy]phenyl]prop-2-enoic acid
PubChem CID89449626
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name(E)-3-[4-[6-(2,2-dimethylbutanoyloxy)hexoxy]phenyl]prop-2-enoic acid
SMILESCCC(C)(C)C(=O)OCCCCCCOc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C21H30O5/c1-4-21(2,3)20(24)26-16-8-6-5-7-15-25-18-12-9-17(10-13-18)11-14-19(22)23/h9-14H,4-8,15-16H2,1-3H3,(H,22,23)/b14-11+
InChIKeyKEJPFIDLLLPJAY-SDNWHVSQSA-N
XLogP4.70
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid
CID 67554557
3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid
CID 68524192
3-[4-(8-hydroxyoctoxy)phenyl]prop-2-enoic acid
CID 70144087
(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
CID 11208514
3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid
CID 76908990
[4-[(E)-3-oxobut-1-enyl]phenoxy]methyl 2,2-dimethylbutanoate
CID 121352960
2-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-(4-octadecoxyphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
CID 164986116
2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 74046505
3-[4-[(4-heptoxyphenyl)methylamino]phenyl]prop-2-enoic acid
CID 54364101
[4-[(E)-3-oxo-3-pentoxyprop-1-enyl]phenyl] 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate
CID 121473977
[4-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]phenyl] 4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]benzoate
CID 76574843

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[6-(2,2-dimethylbutanoyloxy)hexoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[6-(2,2-dimethylbutanoyloxy)hexoxy]phenyl]prop-2-enoic acid (CID 89449626) is (E)-3-[4-[6-(2,2-dimethylbutanoyloxy)hexoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[6-(2,2-dimethylbutanoyloxy)hexoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[6-(2,2-dimethylbutanoyloxy)hexoxy]phenyl]prop-2-enoic acid is CCC(C)(C)C(=O)OCCCCCCOc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[6-(2,2-dimethylbutanoyloxy)hexoxy]phenyl]prop-2-enoic acid?
The InChIKey is KEJPFIDLLLPJAY-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H30O5/c1-4-21(2,3)20(24)26-16-8-6-5-7-15-25-18-12-9-17(10-13-18)11-14-19(22)23/h9-14H,4-8,15-16H2,1-3H3,(H,22,23)/b14-11+.
What are the key properties of (E)-3-[4-[6-(2,2-dimethylbutanoyloxy)hexoxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[6-(2,2-dimethylbutanoyloxy)hexoxy]phenyl]prop-2-enoic acid has a molecular weight of 362.47 g/mol, XLogP of 4.70, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[6-(2,2-dimethylbutanoyloxy)hexoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 89449626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).