2-[2-methyl-4-(6-prop-2-enoyloxyhexoxy)phenyl]-3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoic acid

C34H42O8 — CID 69491799

IUPAC2-[2-methyl-4-(6-prop-2-enoyloxyhexoxy)phenyl]-3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoic acid
SMILESC=CC(=O)OCCCCCCOc1ccc(C=C(C(=O)O)c2ccc(OCCCCCCOC(=O)C=C)cc2C)cc1
InChIInChI=1S/C34H42O8/c1-4-32(35)41-22-12-8-6-10-20-39-28-16-14-27(15-17-28)25-31(34(37)38)30-19-18-29(24-26(30)3)40-21-11-7-9-13-23-42-33(36)5-2/h4-5,14-19,24-25H,1-2,6-13,20-23H2,3H3,(H,37,38)
InChIKeyMRVJAGOUROKSJY-UHFFFAOYSA-N
MW578.70 g/mol
LogP6.96
Rot. Bonds21

About 2-[2-methyl-4-(6-prop-2-enoyloxyhexoxy)phenyl]-3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoic acid

2-[2-methyl-4-(6-prop-2-enoyloxyhexoxy)phenyl]-3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoic acid (PubChem CID 69491799) has the molecular formula C34H42O8 and a molecular weight of 578.70 g/mol. Its IUPAC name is 2-[2-methyl-4-(6-prop-2-enoyloxyhexoxy)phenyl]-3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[2-methyl-4-(6-prop-2-enoyloxyhexoxy)phenyl]-3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoic acid
PubChem CID69491799
Molecular FormulaC34H42O8
Molecular Weight578.70 g/mol
Exact Mass578.29
IUPAC Name2-[2-methyl-4-(6-prop-2-enoyloxyhexoxy)phenyl]-3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoic acid
SMILESC=CC(=O)OCCCCCCOc1ccc(C=C(C(=O)O)c2ccc(OCCCCCCOC(=O)C=C)cc2C)cc1
InChIInChI=1S/C34H42O8/c1-4-32(35)41-22-12-8-6-10-20-39-28-16-14-27(15-17-28)25-31(34(37)38)30-19-18-29(24-26(30)3)40-21-11-7-9-13-23-42-33(36)5-2/h4-5,14-19,24-25H,1-2,6-13,20-23H2,3H3,(H,37,38)
InChIKeyMRVJAGOUROKSJY-UHFFFAOYSA-N
XLogP6.96
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.70
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-ethoxyphenyl)-2-[4-(3-prop-2-enoyloxypropoxy)phenyl]prop-2-enoic acid
CID 118274623
6-(4-formylphenoxy)hexyl prop-2-enoate;methanol
CID 145059918
12-(4-formylphenoxy)dodecyl prop-2-enoate
CID 174341299
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid
CID 67554557
4-(3-fluoro-4-methylphenoxy)butyl prop-2-enoate
CID 59747405
3-[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenoxy]propyl prop-2-enoate
CID 67394118
(Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
CID 58444443
(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
CID 11208514
(E)-3-[6-(8-prop-2-enoyloxyoctoxy)naphthalen-2-yl]prop-2-enoic acid
CID 144827008
[4-[(4-hexoxyphenoxy)methoxy]-3-methoxycarbonylphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 170546219
6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59459924

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-(6-prop-2-enoyloxyhexoxy)phenyl]-3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 2-[2-methyl-4-(6-prop-2-enoyloxyhexoxy)phenyl]-3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoic acid (CID 69491799) is 2-[2-methyl-4-(6-prop-2-enoyloxyhexoxy)phenyl]-3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-[2-methyl-4-(6-prop-2-enoyloxyhexoxy)phenyl]-3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 2-[2-methyl-4-(6-prop-2-enoyloxyhexoxy)phenyl]-3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoic acid is C=CC(=O)OCCCCCCOc1ccc(C=C(C(=O)O)c2ccc(OCCCCCCOC(=O)C=C)cc2C)cc1.
What is the InChIKey of 2-[2-methyl-4-(6-prop-2-enoyloxyhexoxy)phenyl]-3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoic acid?
The InChIKey is MRVJAGOUROKSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O8/c1-4-32(35)41-22-12-8-6-10-20-39-28-16-14-27(15-17-28)25-31(34(37)38)30-19-18-29(24-26(30)3)40-21-11-7-9-13-23-42-33(36)5-2/h4-5,14-19,24-25H,1-2,6-13,20-23H2,3H3,(H,37,38).
What are the key properties of 2-[2-methyl-4-(6-prop-2-enoyloxyhexoxy)phenyl]-3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoic acid?
2-[2-methyl-4-(6-prop-2-enoyloxyhexoxy)phenyl]-3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoic acid has a molecular weight of 578.70 g/mol, XLogP of 6.96, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-(6-prop-2-enoyloxyhexoxy)phenyl]-3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 69491799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).