4-[2,4-dicyclopentyl-1-(4-hydroxyphenyl)but-1-enyl]phenol;1,3-dicyclopentylpropan-1-one;(4-hydroxycyclohexa-2,4-dien-1-yl)-(4-hydroxyphenyl)methanone;iron

C52H66Fe2O6 — CID 162300841

IUPAC4-[2,4-dicyclopentyl-1-(4-hydroxyphenyl)but-1-enyl]phenol;1,3-dicyclopentylpropan-1-one;(4-hydroxycyclohexa-2,4-dien-1-yl)-(4-hydroxyphenyl)methanone;iron
SMILESO=C(CCC1CCCC1)C1CCCC1.O=C(c1ccc(O)cc1)C1C=CC(O)=CC1.Oc1ccc(C(=C(CCC2CCCC2)C2CCCC2)c2ccc(O)cc2)cc1.[Fe].[Fe]
InChIInChI=1S/C26H32O2.C13H12O3.C13H22O.2Fe/c27-23-14-10-21(11-15-23)26(22-12-16-24(28)17-13-22)25(20-7-3-4-8-20)18-9-19-5-1-2-6-19;14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10;14-13(12-7-3-4-8-12)10-9-11-5-1-2-6-11;;/h10-17,19-20,27-28H,1-9,18H2;1-3,5-8,10,14-15H,4H2;11-12H,1-10H2;;
InChIKeyLAKFCQRSCIZSMW-UHFFFAOYSA-N
MW898.78 g/mol
LogP13.36
Rot. Bonds12

About 4-[2,4-dicyclopentyl-1-(4-hydroxyphenyl)but-1-enyl]phenol;1,3-dicyclopentylpropan-1-one;(4-hydroxycyclohexa-2,4-dien-1-yl)-(4-hydroxyphenyl)methanone;iron

4-[2,4-dicyclopentyl-1-(4-hydroxyphenyl)but-1-enyl]phenol;1,3-dicyclopentylpropan-1-one;(4-hydroxycyclohexa-2,4-dien-1-yl)-(4-hydroxyphenyl)methanone;iron (PubChem CID 162300841) has the molecular formula C52H66Fe2O6 and a molecular weight of 898.78 g/mol. Its IUPAC name is 4-[2,4-dicyclopentyl-1-(4-hydroxyphenyl)but-1-enyl]phenol;1,3-dicyclopentylpropan-1-one;(4-hydroxycyclohexa-2,4-dien-1-yl)-(4-hydroxyphenyl)methanone;iron.

Molecular Properties

Compound Name4-[2,4-dicyclopentyl-1-(4-hydroxyphenyl)but-1-enyl]phenol;1,3-dicyclopentylpropan-1-one;(4-hydroxycyclohexa-2,4-dien-1-yl)-(4-hydroxyphenyl)methanone;iron
PubChem CID162300841
Molecular FormulaC52H66Fe2O6
Molecular Weight898.78 g/mol
Exact Mass898.36
IUPAC Name4-[2,4-dicyclopentyl-1-(4-hydroxyphenyl)but-1-enyl]phenol;1,3-dicyclopentylpropan-1-one;(4-hydroxycyclohexa-2,4-dien-1-yl)-(4-hydroxyphenyl)methanone;iron
SMILESO=C(CCC1CCCC1)C1CCCC1.O=C(c1ccc(O)cc1)C1C=CC(O)=CC1.Oc1ccc(C(=C(CCC2CCCC2)C2CCCC2)c2ccc(O)cc2)cc1.[Fe].[Fe]
InChIInChI=1S/C26H32O2.C13H12O3.C13H22O.2Fe/c27-23-14-10-21(11-15-23)26(22-12-16-24(28)17-13-22)25(20-7-3-4-8-20)18-9-19-5-1-2-6-19;14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10;14-13(12-7-3-4-8-12)10-9-11-5-1-2-6-11;;/h10-17,19-20,27-28H,1-9,18H2;1-3,5-8,10,14-15H,4H2;11-12H,1-10H2;;
InChIKeyLAKFCQRSCIZSMW-UHFFFAOYSA-N
XLogP13.36
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.78
LogP ≤ 513.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2,4-dicyclopentyl-1-(4-hydroxyphenyl)but-1-enyl]phenol;1,3-dicyclopentylpropan-1-one;(4-hydroxycyclohexa-2,4-dien-1-yl)-(4-hydroxyphenyl)methanone;iron with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dicyclopentyl-1-(4-hydroxyphenyl)but-1-enyl]phenol;1,3-dicyclopentylpropan-1-one;(4-hydroxycyclohexa-2,4-dien-1-yl)-(4-hydroxyphenyl)methanone;iron?
The IUPAC name of 4-[2,4-dicyclopentyl-1-(4-hydroxyphenyl)but-1-enyl]phenol;1,3-dicyclopentylpropan-1-one;(4-hydroxycyclohexa-2,4-dien-1-yl)-(4-hydroxyphenyl)methanone;iron (CID 162300841) is 4-[2,4-dicyclopentyl-1-(4-hydroxyphenyl)but-1-enyl]phenol;1,3-dicyclopentylpropan-1-one;(4-hydroxycyclohexa-2,4-dien-1-yl)-(4-hydroxyphenyl)methanone;iron.
What is the SMILES notation for 4-[2,4-dicyclopentyl-1-(4-hydroxyphenyl)but-1-enyl]phenol;1,3-dicyclopentylpropan-1-one;(4-hydroxycyclohexa-2,4-dien-1-yl)-(4-hydroxyphenyl)methanone;iron?
The canonical SMILES for 4-[2,4-dicyclopentyl-1-(4-hydroxyphenyl)but-1-enyl]phenol;1,3-dicyclopentylpropan-1-one;(4-hydroxycyclohexa-2,4-dien-1-yl)-(4-hydroxyphenyl)methanone;iron is O=C(CCC1CCCC1)C1CCCC1.O=C(c1ccc(O)cc1)C1C=CC(O)=CC1.Oc1ccc(C(=C(CCC2CCCC2)C2CCCC2)c2ccc(O)cc2)cc1.[Fe].[Fe].
What is the InChIKey of 4-[2,4-dicyclopentyl-1-(4-hydroxyphenyl)but-1-enyl]phenol;1,3-dicyclopentylpropan-1-one;(4-hydroxycyclohexa-2,4-dien-1-yl)-(4-hydroxyphenyl)methanone;iron?
The InChIKey is LAKFCQRSCIZSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O2.C13H12O3.C13H22O.2Fe/c27-23-14-10-21(11-15-23)26(22-12-16-24(28)17-13-22)25(20-7-3-4-8-20)18-9-19-5-1-2-6-19;14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10;14-13(12-7-3-4-8-12)10-9-11-5-1-2-6-11;;/h10-17,19-20,27-28H,1-9,18H2;1-3,5-8,10,14-15H,4H2;11-12H,1-10H2;;.
What are the key properties of 4-[2,4-dicyclopentyl-1-(4-hydroxyphenyl)but-1-enyl]phenol;1,3-dicyclopentylpropan-1-one;(4-hydroxycyclohexa-2,4-dien-1-yl)-(4-hydroxyphenyl)methanone;iron?
4-[2,4-dicyclopentyl-1-(4-hydroxyphenyl)but-1-enyl]phenol;1,3-dicyclopentylpropan-1-one;(4-hydroxycyclohexa-2,4-dien-1-yl)-(4-hydroxyphenyl)methanone;iron has a molecular weight of 898.78 g/mol, XLogP of 13.36, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-dicyclopentyl-1-(4-hydroxyphenyl)but-1-enyl]phenol;1,3-dicyclopentylpropan-1-one;(4-hydroxycyclohexa-2,4-dien-1-yl)-(4-hydroxyphenyl)methanone;iron is sourced from PubChem (CID 162300841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).