4-[15-(2,3-dihydroxyphenyl)pentadeca-3,5,7-trien-2-yl]-3-pentadeca-8,10,12-trienylbenzene-1,2-diol

C42H58O4 — CID 75595906

IUPAC4-[15-(2,3-dihydroxyphenyl)pentadeca-3,5,7-trien-2-yl]-3-pentadeca-8,10,12-trienylbenzene-1,2-diol
SMILESCCC=CC=CC=CCCCCCCCc1c(C(C)C=CC=CC=CCCCCCCCc2cccc(O)c2O)ccc(O)c1O
InChIInChI=1S/C42H58O4/c1-3-4-5-6-7-8-9-10-14-17-20-23-26-31-38-37(33-34-40(44)42(38)46)35(2)28-24-21-18-15-12-11-13-16-19-22-25-29-36-30-27-32-39(43)41(36)45/h4-9,12,15,18,21,24,27-28,30,32-35,43-46H,3,10-11,13-14,16-17,19-20,22-23,25-26,29,31H2,1-2H3
InChIKeyRIAWVQFBXPMMDD-UHFFFAOYSA-N
MW626.92 g/mol
LogP11.83
Rot. Bonds23

About 4-[15-(2,3-dihydroxyphenyl)pentadeca-3,5,7-trien-2-yl]-3-pentadeca-8,10,12-trienylbenzene-1,2-diol

4-[15-(2,3-dihydroxyphenyl)pentadeca-3,5,7-trien-2-yl]-3-pentadeca-8,10,12-trienylbenzene-1,2-diol (PubChem CID 75595906) has the molecular formula C42H58O4 and a molecular weight of 626.92 g/mol. Its IUPAC name is 4-[15-(2,3-dihydroxyphenyl)pentadeca-3,5,7-trien-2-yl]-3-pentadeca-8,10,12-trienylbenzene-1,2-diol.

Molecular Properties

Compound Name4-[15-(2,3-dihydroxyphenyl)pentadeca-3,5,7-trien-2-yl]-3-pentadeca-8,10,12-trienylbenzene-1,2-diol
PubChem CID75595906
Molecular FormulaC42H58O4
Molecular Weight626.92 g/mol
Exact Mass626.43
IUPAC Name4-[15-(2,3-dihydroxyphenyl)pentadeca-3,5,7-trien-2-yl]-3-pentadeca-8,10,12-trienylbenzene-1,2-diol
SMILESCCC=CC=CC=CCCCCCCCc1c(C(C)C=CC=CC=CCCCCCCCc2cccc(O)c2O)ccc(O)c1O
InChIInChI=1S/C42H58O4/c1-3-4-5-6-7-8-9-10-14-17-20-23-26-31-38-37(33-34-40(44)42(38)46)35(2)28-24-21-18-15-12-11-13-16-19-22-25-29-36-30-27-32-39(43)41(36)45/h4-9,12,15,18,21,24,27-28,30,32-35,43-46H,3,10-11,13-14,16-17,19-20,22-23,25-26,29,31H2,1-2H3
InChIKeyRIAWVQFBXPMMDD-UHFFFAOYSA-N
XLogP11.83
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.92
LogP ≤ 511.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[(7E,10E)-pentadeca-7,10-dienyl]benzene-1,2-diol
CID 6446932
3-[16-(2-hydroxy-3-methylphenyl)hexadeca-5,8-dienyl]benzene-1,2-diol
CID 162927322
3-[(8E,11E)-pentadeca-8,11-dienyl]benzene-1,2-diol;3-[(8E,11E)-pentadeca-8,11,14-trienyl]benzene-1,2-diol;3-[(E)-pentadec-8-enyl]benzene-1,2-diol
CID 5478165
3-(10,10-difluorodecyl)benzene-1,2-diol
CID 154435751
2,6-bis(6-methylheptyl)phenol
CID 14252215
acetic acid;3-pentadecylbenzene-1,2-diol
CID 67779350
3-(8,8-diiodooctyl)benzene-1,2-diol
CID 154435592
3-(13-butoxytridecyl)benzene-1,2-diol
CID 154435829
2-decyl-3-(2-methylpropyl)phenol
CID 159869445
2-pentadeca-1,3,5-trienylbenzene-1,3-diol
CID 91476848
3-(6-butoxyhexyl)benzene-1,2-diol
CID 154435441
1-[(E)-tetradec-11-enyl]naphthalene
CID 101307515

Frequently Asked Questions

What is the IUPAC name of 4-[15-(2,3-dihydroxyphenyl)pentadeca-3,5,7-trien-2-yl]-3-pentadeca-8,10,12-trienylbenzene-1,2-diol?
The IUPAC name of 4-[15-(2,3-dihydroxyphenyl)pentadeca-3,5,7-trien-2-yl]-3-pentadeca-8,10,12-trienylbenzene-1,2-diol (CID 75595906) is 4-[15-(2,3-dihydroxyphenyl)pentadeca-3,5,7-trien-2-yl]-3-pentadeca-8,10,12-trienylbenzene-1,2-diol.
What is the SMILES notation for 4-[15-(2,3-dihydroxyphenyl)pentadeca-3,5,7-trien-2-yl]-3-pentadeca-8,10,12-trienylbenzene-1,2-diol?
The canonical SMILES for 4-[15-(2,3-dihydroxyphenyl)pentadeca-3,5,7-trien-2-yl]-3-pentadeca-8,10,12-trienylbenzene-1,2-diol is CCC=CC=CC=CCCCCCCCc1c(C(C)C=CC=CC=CCCCCCCCc2cccc(O)c2O)ccc(O)c1O.
What is the InChIKey of 4-[15-(2,3-dihydroxyphenyl)pentadeca-3,5,7-trien-2-yl]-3-pentadeca-8,10,12-trienylbenzene-1,2-diol?
The InChIKey is RIAWVQFBXPMMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58O4/c1-3-4-5-6-7-8-9-10-14-17-20-23-26-31-38-37(33-34-40(44)42(38)46)35(2)28-24-21-18-15-12-11-13-16-19-22-25-29-36-30-27-32-39(43)41(36)45/h4-9,12,15,18,21,24,27-28,30,32-35,43-46H,3,10-11,13-14,16-17,19-20,22-23,25-26,29,31H2,1-2H3.
What are the key properties of 4-[15-(2,3-dihydroxyphenyl)pentadeca-3,5,7-trien-2-yl]-3-pentadeca-8,10,12-trienylbenzene-1,2-diol?
4-[15-(2,3-dihydroxyphenyl)pentadeca-3,5,7-trien-2-yl]-3-pentadeca-8,10,12-trienylbenzene-1,2-diol has a molecular weight of 626.92 g/mol, XLogP of 11.83, 23 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[15-(2,3-dihydroxyphenyl)pentadeca-3,5,7-trien-2-yl]-3-pentadeca-8,10,12-trienylbenzene-1,2-diol is sourced from PubChem (CID 75595906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).