2,4-bis[(E)-prop-1-enyl]cyclobutane-1,3-dicarboxylic acid;1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol

C42H38O6 — CID 139180460

IUPAC2,4-bis[(E)-prop-1-enyl]cyclobutane-1,3-dicarboxylic acid;1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol
SMILESC/C=C/[C@H]1[C@H](C(=O)O)[C@@H](/C=C/C)[C@@H]1C(=O)O.OC(C#CC#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H22O2.C12H16O4/c31-29(25-15-5-1-6-16-25,26-17-7-2-8-18-26)23-13-14-24-30(32,27-19-9-3-10-20-27)28-21-11-4-12-22-28;1-3-5-7-9(11(13)14)8(6-4-2)10(7)12(15)16/h1-12,15-22,31-32H;3-10H,1-2H3,(H,13,14)(H,15,16)/b;5-3+,6-4+/t;7-,8+,9-,10+
InChIKeyWDSVEDCTIPJQIZ-NXYYWIJISA-N
MW638.76 g/mol
LogP6.65
Rot. Bonds8

About 2,4-bis[(E)-prop-1-enyl]cyclobutane-1,3-dicarboxylic acid;1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol

2,4-bis[(E)-prop-1-enyl]cyclobutane-1,3-dicarboxylic acid;1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol (PubChem CID 139180460) has the molecular formula C42H38O6 and a molecular weight of 638.76 g/mol. Its IUPAC name is 2,4-bis[(E)-prop-1-enyl]cyclobutane-1,3-dicarboxylic acid;1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol.

Molecular Properties

Compound Name2,4-bis[(E)-prop-1-enyl]cyclobutane-1,3-dicarboxylic acid;1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol
PubChem CID139180460
Molecular FormulaC42H38O6
Molecular Weight638.76 g/mol
Exact Mass638.27
IUPAC Name2,4-bis[(E)-prop-1-enyl]cyclobutane-1,3-dicarboxylic acid;1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol
SMILESC/C=C/[C@H]1[C@H](C(=O)O)[C@@H](/C=C/C)[C@@H]1C(=O)O.OC(C#CC#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H22O2.C12H16O4/c31-29(25-15-5-1-6-16-25,26-17-7-2-8-18-26)23-13-14-24-30(32,27-19-9-3-10-20-27)28-21-11-4-12-22-28;1-3-5-7-9(11(13)14)8(6-4-2)10(7)12(15)16/h1-12,15-22,31-32H;3-10H,1-2H3,(H,13,14)(H,15,16)/b;5-3+,6-4+/t;7-,8+,9-,10+
InChIKeyWDSVEDCTIPJQIZ-NXYYWIJISA-N
XLogP6.65
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.76
LogP ≤ 56.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[(E)-prop-1-enyl]cyclobutane-1,3-dicarboxylic acid;1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol?
The IUPAC name of 2,4-bis[(E)-prop-1-enyl]cyclobutane-1,3-dicarboxylic acid;1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol (CID 139180460) is 2,4-bis[(E)-prop-1-enyl]cyclobutane-1,3-dicarboxylic acid;1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol.
What is the SMILES notation for 2,4-bis[(E)-prop-1-enyl]cyclobutane-1,3-dicarboxylic acid;1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol?
The canonical SMILES for 2,4-bis[(E)-prop-1-enyl]cyclobutane-1,3-dicarboxylic acid;1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol is C/C=C/[C@H]1[C@H](C(=O)O)[C@@H](/C=C/C)[C@@H]1C(=O)O.OC(C#CC#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2,4-bis[(E)-prop-1-enyl]cyclobutane-1,3-dicarboxylic acid;1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol?
The InChIKey is WDSVEDCTIPJQIZ-NXYYWIJISA-N. The full InChI is InChI=1S/C30H22O2.C12H16O4/c31-29(25-15-5-1-6-16-25,26-17-7-2-8-18-26)23-13-14-24-30(32,27-19-9-3-10-20-27)28-21-11-4-12-22-28;1-3-5-7-9(11(13)14)8(6-4-2)10(7)12(15)16/h1-12,15-22,31-32H;3-10H,1-2H3,(H,13,14)(H,15,16)/b;5-3+,6-4+/t;7-,8+,9-,10+.
What are the key properties of 2,4-bis[(E)-prop-1-enyl]cyclobutane-1,3-dicarboxylic acid;1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol?
2,4-bis[(E)-prop-1-enyl]cyclobutane-1,3-dicarboxylic acid;1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol has a molecular weight of 638.76 g/mol, XLogP of 6.65, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[(E)-prop-1-enyl]cyclobutane-1,3-dicarboxylic acid;1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol is sourced from PubChem (CID 139180460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).