[4-[(2E,4E)-5-methoxyhexa-2,4-dien-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C29H34O6 — CID 126517557

IUPAC[4-[(2E,4E)-5-methoxyhexa-2,4-dien-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(/C(C)=C/C=C(\C)OC)cc2)cc1
InChIInChI=1S/C29H34O6/c1-5-28(30)34-21-9-7-6-8-20-33-26-16-14-25(15-17-26)29(31)35-27-18-12-24(13-19-27)22(2)10-11-23(3)32-4/h5,10-19H,1,6-9,20-21H2,2-4H3/b22-10+,23-11+
InChIKeyHPWOHWPSGPKRRC-CZGKVYIXSA-N
MW478.59 g/mol
LogP6.53
Rot. Bonds14

About [4-[(2E,4E)-5-methoxyhexa-2,4-dien-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[4-[(2E,4E)-5-methoxyhexa-2,4-dien-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 126517557) has the molecular formula C29H34O6 and a molecular weight of 478.59 g/mol. Its IUPAC name is [4-[(2E,4E)-5-methoxyhexa-2,4-dien-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name[4-[(2E,4E)-5-methoxyhexa-2,4-dien-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
PubChem CID126517557
Molecular FormulaC29H34O6
Molecular Weight478.59 g/mol
Exact Mass478.24
IUPAC Name[4-[(2E,4E)-5-methoxyhexa-2,4-dien-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(/C(C)=C/C=C(\C)OC)cc2)cc1
InChIInChI=1S/C29H34O6/c1-5-28(30)34-21-9-7-6-8-20-33-26-16-14-25(15-17-26)29(31)35-27-18-12-24(13-19-27)22(2)10-11-23(3)32-4/h5,10-19H,1,6-9,20-21H2,2-4H3/b22-10+,23-11+
InChIKeyHPWOHWPSGPKRRC-CZGKVYIXSA-N
XLogP6.53
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [4-[(2E,4E)-5-methoxyhexa-2,4-dien-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate with MolForge

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Related Compounds

[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158691914
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
4-O-methyl 1-O-[4-[4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate
CID 154624926
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
[4-[1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 121311027
[4-[4-(4-formyloxybenzoyl)oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 58898426
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(2-ethenoxyethoxy)benzoate
CID 15390036

Frequently Asked Questions

What is the IUPAC name of [4-[(2E,4E)-5-methoxyhexa-2,4-dien-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The IUPAC name of [4-[(2E,4E)-5-methoxyhexa-2,4-dien-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 126517557) is [4-[(2E,4E)-5-methoxyhexa-2,4-dien-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.
What is the SMILES notation for [4-[(2E,4E)-5-methoxyhexa-2,4-dien-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The canonical SMILES for [4-[(2E,4E)-5-methoxyhexa-2,4-dien-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(/C(C)=C/C=C(\C)OC)cc2)cc1.
What is the InChIKey of [4-[(2E,4E)-5-methoxyhexa-2,4-dien-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The InChIKey is HPWOHWPSGPKRRC-CZGKVYIXSA-N. The full InChI is InChI=1S/C29H34O6/c1-5-28(30)34-21-9-7-6-8-20-33-26-16-14-25(15-17-26)29(31)35-27-18-12-24(13-19-27)22(2)10-11-23(3)32-4/h5,10-19H,1,6-9,20-21H2,2-4H3/b22-10+,23-11+.
What are the key properties of [4-[(2E,4E)-5-methoxyhexa-2,4-dien-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
[4-[(2E,4E)-5-methoxyhexa-2,4-dien-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 478.59 g/mol, XLogP of 6.53, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2E,4E)-5-methoxyhexa-2,4-dien-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 126517557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).