ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid

C21H34O5 — CID 145290925

IUPACethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(C(=O)O)cc1.CC.CC
InChIInChI=1S/C17H22O5.2C2H6/c1-13(2)17(20)22-12-6-4-3-5-11-21-15-9-7-14(8-10-15)16(18)19;2*1-2/h7-10H,1,3-6,11-12H2,2H3,(H,18,19);2*1-2H3
InChIKeyXITBUGWHUGJESJ-UHFFFAOYSA-N
MW366.50 g/mol
LogP5.50
Rot. Bonds10

About ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid

ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid (PubChem CID 145290925) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid.

Molecular Properties

Compound Nameethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
PubChem CID145290925
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Nameethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(C(=O)O)cc1.CC.CC
InChIInChI=1S/C17H22O5.2C2H6/c1-13(2)17(20)22-12-6-4-3-5-11-21-15-9-7-14(8-10-15)16(18)19;2*1-2/h7-10H,1,3-6,11-12H2,2H3,(H,18,19);2*1-2H3
InChIKeyXITBUGWHUGJESJ-UHFFFAOYSA-N
XLogP5.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 55.50
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

benzoic acid;6-(4-phenylphenoxy)hexyl 2-methylprop-2-enoate
CID 162035072
4-aminobenzonitrile;4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid
CID 70363951
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 58785408
4-[5-(2-methylprop-2-enoyloxy)pentyl]benzoic acid
CID 155394997
6-(4-acetylphenoxy)hexyl 5-(2-methylprop-2-enoyloxy)pentanoate
CID 122605836
(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
[4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 142733207
4-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate
CID 58987347
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400
[2,3,5,6-tetrafluoro-4-[4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoyl]oxyphenyl] 4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoate
CID 162261446
[2,3,5,6-tetrafluoro-4-[4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoyl]oxyphenyl] 4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoate
CID 162105577

Frequently Asked Questions

What is the IUPAC name of ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid?
The IUPAC name of ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid (CID 145290925) is ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid.
What is the SMILES notation for ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid?
The canonical SMILES for ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid is C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)O)cc1.CC.CC.
What is the InChIKey of ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid?
The InChIKey is XITBUGWHUGJESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5.2C2H6/c1-13(2)17(20)22-12-6-4-3-5-11-21-15-9-7-14(8-10-15)16(18)19;2*1-2/h7-10H,1,3-6,11-12H2,2H3,(H,18,19);2*1-2H3.
What are the key properties of ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid?
ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid has a molecular weight of 366.50 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid is sourced from PubChem (CID 145290925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).