[4-[(3Z)-5-[(2-methylpropan-2-yl)oxy]hexa-1,3,5-trien-2-yl]cyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

C25H32O4 — CID 145451130

IUPAC[4-[(3Z)-5-[(2-methylpropan-2-yl)oxy]hexa-1,3,5-trien-2-yl]cyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESC=C(/C=C\C(=C)C1CCC(OC(=O)/C=C/c2ccc(O)cc2)CC1)OC(C)(C)C
InChIInChI=1S/C25H32O4/c1-18(6-7-19(2)29-25(3,4)5)21-11-15-23(16-12-21)28-24(27)17-10-20-8-13-22(26)14-9-20/h6-10,13-14,17,21,23,26H,1-2,11-12,15-16H2,3-5H3/b7-6-,17-10+
InChIKeyWTRLQYWMPMSELZ-GCMZLDECSA-N
MW396.53 g/mol
LogP5.95
Rot. Bonds7

About [4-[(3Z)-5-[(2-methylpropan-2-yl)oxy]hexa-1,3,5-trien-2-yl]cyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

[4-[(3Z)-5-[(2-methylpropan-2-yl)oxy]hexa-1,3,5-trien-2-yl]cyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 145451130) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is [4-[(3Z)-5-[(2-methylpropan-2-yl)oxy]hexa-1,3,5-trien-2-yl]cyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(3Z)-5-[(2-methylpropan-2-yl)oxy]hexa-1,3,5-trien-2-yl]cyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID145451130
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name[4-[(3Z)-5-[(2-methylpropan-2-yl)oxy]hexa-1,3,5-trien-2-yl]cyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESC=C(/C=C\C(=C)C1CCC(OC(=O)/C=C/c2ccc(O)cc2)CC1)OC(C)(C)C
InChIInChI=1S/C25H32O4/c1-18(6-7-19(2)29-25(3,4)5)21-11-15-23(16-12-21)28-24(27)17-10-20-8-13-22(26)14-9-20/h6-10,13-14,17,21,23,26H,1-2,11-12,15-16H2,3-5H3/b7-6-,17-10+
InChIKeyWTRLQYWMPMSELZ-GCMZLDECSA-N
XLogP5.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(3Z)-5-[(2-methylpropan-2-yl)oxy]hexa-1,3,5-trien-2-yl]cyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [4-[(3Z)-5-[(2-methylpropan-2-yl)oxy]hexa-1,3,5-trien-2-yl]cyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 145451130) is [4-[(3Z)-5-[(2-methylpropan-2-yl)oxy]hexa-1,3,5-trien-2-yl]cyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-[(3Z)-5-[(2-methylpropan-2-yl)oxy]hexa-1,3,5-trien-2-yl]cyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [4-[(3Z)-5-[(2-methylpropan-2-yl)oxy]hexa-1,3,5-trien-2-yl]cyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is C=C(/C=C\C(=C)C1CCC(OC(=O)/C=C/c2ccc(O)cc2)CC1)OC(C)(C)C.
What is the InChIKey of [4-[(3Z)-5-[(2-methylpropan-2-yl)oxy]hexa-1,3,5-trien-2-yl]cyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is WTRLQYWMPMSELZ-GCMZLDECSA-N. The full InChI is InChI=1S/C25H32O4/c1-18(6-7-19(2)29-25(3,4)5)21-11-15-23(16-12-21)28-24(27)17-10-20-8-13-22(26)14-9-20/h6-10,13-14,17,21,23,26H,1-2,11-12,15-16H2,3-5H3/b7-6-,17-10+.
What are the key properties of [4-[(3Z)-5-[(2-methylpropan-2-yl)oxy]hexa-1,3,5-trien-2-yl]cyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
[4-[(3Z)-5-[(2-methylpropan-2-yl)oxy]hexa-1,3,5-trien-2-yl]cyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 396.53 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3Z)-5-[(2-methylpropan-2-yl)oxy]hexa-1,3,5-trien-2-yl]cyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 145451130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).