bis[[4-(3-methylidenepent-4-enyl)phenyl]methyl] propanedioate

C29H32O4 — CID 71350544

IUPACbis[[4-(3-methylidenepent-4-enyl)phenyl]methyl] propanedioate
SMILESC=CC(=C)CCc1ccc(COC(=O)CC(=O)OCc2ccc(CCC(=C)C=C)cc2)cc1
InChIInChI=1S/C29H32O4/c1-5-22(3)7-9-24-11-15-26(16-12-24)20-32-28(30)19-29(31)33-21-27-17-13-25(14-18-27)10-8-23(4)6-2/h5-6,11-18H,1-4,7-10,19-21H2
InChIKeyUNHUOZZWAHWIAK-UHFFFAOYSA-N
MW444.57 g/mol
LogP6.21
Rot. Bonds14

About bis[[4-(3-methylidenepent-4-enyl)phenyl]methyl] propanedioate

bis[[4-(3-methylidenepent-4-enyl)phenyl]methyl] propanedioate (PubChem CID 71350544) has the molecular formula C29H32O4 and a molecular weight of 444.57 g/mol. Its IUPAC name is bis[[4-(3-methylidenepent-4-enyl)phenyl]methyl] propanedioate.

Molecular Properties

Compound Namebis[[4-(3-methylidenepent-4-enyl)phenyl]methyl] propanedioate
PubChem CID71350544
Molecular FormulaC29H32O4
Molecular Weight444.57 g/mol
Exact Mass444.23
IUPAC Namebis[[4-(3-methylidenepent-4-enyl)phenyl]methyl] propanedioate
SMILESC=CC(=C)CCc1ccc(COC(=O)CC(=O)OCc2ccc(CCC(=C)C=C)cc2)cc1
InChIInChI=1S/C29H32O4/c1-5-22(3)7-9-24-11-15-26(16-12-24)20-32-28(30)19-29(31)33-21-27-17-13-25(14-18-27)10-8-23(4)6-2/h5-6,11-18H,1-4,7-10,19-21H2
InChIKeyUNHUOZZWAHWIAK-UHFFFAOYSA-N
XLogP6.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

azane;benzyl 3-phenylpropanoate
CID 175136325
bis[(4-ethenylphenyl)methyl] hexanedioate
CID 23558427
1-O-benzyl 3-O-[(2E)-2-ethenylpenta-2,4-dienyl] propanedioate
CID 143213528
(4-ethenylphenyl)methyl 5-phenylpentanoate
CID 102362530
[4-[4-[3-[4-(2-oxobut-3-enoxy)phenyl]propanoyloxy]phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 58370813
[4-(2-hydroxyethyl)phenyl]methyl 2-methylprop-2-enoate
CID 139641232
bis[(4-phenylmethoxyphenyl)methyl] propanedioate
CID 57028067
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
bis[(4-bromophenyl)methyl] butanedioate
CID 91729053
benzyl (3R)-3-hydroxypent-4-enoate
CID 101049169
(4-ethenylphenyl)methyl 2-methylprop-2-enoate
CID 14794067
benzyl (3S)-3-hydroxypent-4-enoate
CID 141136678

Frequently Asked Questions

What is the IUPAC name of bis[[4-(3-methylidenepent-4-enyl)phenyl]methyl] propanedioate?
The IUPAC name of bis[[4-(3-methylidenepent-4-enyl)phenyl]methyl] propanedioate (CID 71350544) is bis[[4-(3-methylidenepent-4-enyl)phenyl]methyl] propanedioate.
What is the SMILES notation for bis[[4-(3-methylidenepent-4-enyl)phenyl]methyl] propanedioate?
The canonical SMILES for bis[[4-(3-methylidenepent-4-enyl)phenyl]methyl] propanedioate is C=CC(=C)CCc1ccc(COC(=O)CC(=O)OCc2ccc(CCC(=C)C=C)cc2)cc1.
What is the InChIKey of bis[[4-(3-methylidenepent-4-enyl)phenyl]methyl] propanedioate?
The InChIKey is UNHUOZZWAHWIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O4/c1-5-22(3)7-9-24-11-15-26(16-12-24)20-32-28(30)19-29(31)33-21-27-17-13-25(14-18-27)10-8-23(4)6-2/h5-6,11-18H,1-4,7-10,19-21H2.
What are the key properties of bis[[4-(3-methylidenepent-4-enyl)phenyl]methyl] propanedioate?
bis[[4-(3-methylidenepent-4-enyl)phenyl]methyl] propanedioate has a molecular weight of 444.57 g/mol, XLogP of 6.21, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[4-(3-methylidenepent-4-enyl)phenyl]methyl] propanedioate is sourced from PubChem (CID 71350544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).