tributyl 3-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]pentane-1,3,5-tricarboxylate

C31H46O7 — CID 102076685

IUPACtributyl 3-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]pentane-1,3,5-tricarboxylate
SMILESCCCCOC(=O)CCC(/C=C/C=C/c1ccc(OC)cc1)(CCC(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C31H46O7/c1-5-8-23-36-28(32)18-21-31(30(34)38-25-10-7-3,22-19-29(33)37-24-9-6-2)20-12-11-13-26-14-16-27(35-4)17-15-26/h11-17,20H,5-10,18-19,21-25H2,1-4H3/b13-11+,20-12+
InChIKeyAIXFJVLHXWNZTN-SUZRTUOYSA-N
MW530.70 g/mol
LogP6.84
Rot. Bonds20

About tributyl 3-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]pentane-1,3,5-tricarboxylate

tributyl 3-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]pentane-1,3,5-tricarboxylate (PubChem CID 102076685) has the molecular formula C31H46O7 and a molecular weight of 530.70 g/mol. Its IUPAC name is tributyl 3-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]pentane-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametributyl 3-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]pentane-1,3,5-tricarboxylate
PubChem CID102076685
Molecular FormulaC31H46O7
Molecular Weight530.70 g/mol
Exact Mass530.32
IUPAC Nametributyl 3-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]pentane-1,3,5-tricarboxylate
SMILESCCCCOC(=O)CCC(/C=C/C=C/c1ccc(OC)cc1)(CCC(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C31H46O7/c1-5-8-23-36-28(32)18-21-31(30(34)38-25-10-7-3,22-19-29(33)37-24-9-6-2)20-12-11-13-26-14-16-27(35-4)17-15-26/h11-17,20H,5-10,18-19,21-25H2,1-4H3/b13-11+,20-12+
InChIKeyAIXFJVLHXWNZTN-SUZRTUOYSA-N
XLogP6.84
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.70
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tributyl 3-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]pentane-1,3,5-tricarboxylate with MolForge

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Related Compounds

butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecyl 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecanoate
CID 162851659
2-butoxycarbonyl-2-tert-butyl-5-(4-methoxyphenyl)-3,3-dimethylpent-4-enoic acid
CID 68761633
2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6450437
2-butyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]hexanal
CID 138978094
4-O-(4-methoxyphenyl) 1-O-nonyl butanedioate
CID 91712260
3-(4-methoxyphenyl)prop-2-enoic acid;propyl propanoate
CID 159554839
butyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 10221471
1-methoxy-4-[(E)-prop-1-enyl]benzene;pentyl acetate
CID 67944883
6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate
CID 91712340
ethyl 3-[4-[(E)-2-[4-(3-ethoxy-3-oxopropoxy)phenyl]ethenyl]phenoxy]propanoate
CID 12559678

Frequently Asked Questions

What is the IUPAC name of tributyl 3-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]pentane-1,3,5-tricarboxylate?
The IUPAC name of tributyl 3-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]pentane-1,3,5-tricarboxylate (CID 102076685) is tributyl 3-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]pentane-1,3,5-tricarboxylate.
What is the SMILES notation for tributyl 3-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]pentane-1,3,5-tricarboxylate?
The canonical SMILES for tributyl 3-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]pentane-1,3,5-tricarboxylate is CCCCOC(=O)CCC(/C=C/C=C/c1ccc(OC)cc1)(CCC(=O)OCCCC)C(=O)OCCCC.
What is the InChIKey of tributyl 3-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]pentane-1,3,5-tricarboxylate?
The InChIKey is AIXFJVLHXWNZTN-SUZRTUOYSA-N. The full InChI is InChI=1S/C31H46O7/c1-5-8-23-36-28(32)18-21-31(30(34)38-25-10-7-3,22-19-29(33)37-24-9-6-2)20-12-11-13-26-14-16-27(35-4)17-15-26/h11-17,20H,5-10,18-19,21-25H2,1-4H3/b13-11+,20-12+.
What are the key properties of tributyl 3-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]pentane-1,3,5-tricarboxylate?
tributyl 3-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]pentane-1,3,5-tricarboxylate has a molecular weight of 530.70 g/mol, XLogP of 6.84, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl 3-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]pentane-1,3,5-tricarboxylate is sourced from PubChem (CID 102076685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).