4-[18-(3,4-dihydroxyphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene-1,2-diol

C34H36O4 — CID 76584559

IUPAC4-[18-(3,4-dihydroxyphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene-1,2-diol
SMILESCC(C=CC=C(C)C=Cc1ccc(O)c(O)c1)=CC=CC=C(C)C=CC=C(C)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C34H36O4/c1-25(11-7-13-27(3)15-17-29-19-21-31(35)33(37)23-29)9-5-6-10-26(2)12-8-14-28(4)16-18-30-20-22-32(36)34(38)24-30/h5-24,35-38H,1-4H3
InChIKeyABUKNVVDQIZQOP-UHFFFAOYSA-N
MW508.66 g/mol
LogP8.69
Rot. Bonds10

About 4-[18-(3,4-dihydroxyphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene-1,2-diol

4-[18-(3,4-dihydroxyphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene-1,2-diol (PubChem CID 76584559) has the molecular formula C34H36O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is 4-[18-(3,4-dihydroxyphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[18-(3,4-dihydroxyphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene-1,2-diol
PubChem CID76584559
Molecular FormulaC34H36O4
Molecular Weight508.66 g/mol
Exact Mass508.26
IUPAC Name4-[18-(3,4-dihydroxyphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene-1,2-diol
SMILESCC(C=CC=C(C)C=Cc1ccc(O)c(O)c1)=CC=CC=C(C)C=CC=C(C)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C34H36O4/c1-25(11-7-13-27(3)15-17-29-19-21-31(35)33(37)23-29)9-5-6-10-26(2)12-8-14-28(4)16-18-30-20-22-32(36)34(38)24-30/h5-24,35-38H,1-4H3
InChIKeyABUKNVVDQIZQOP-UHFFFAOYSA-N
XLogP8.69
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 58.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[18-(4-hydroxyphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]phenol
CID 76584556
1-methyl-4-[3,7,12,16-tetramethyl-18-(4-methylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene
CID 153329326
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
4-[(E)-2-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,2-diol
CID 71680339
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid
CID 78183914
1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one
CID 123620299
(E)-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
CID 14989749
4-[2-(4-hydroxyphenyl)ethenyl]benzene-1,2-diol
CID 54294164
5-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,2,3-triol
CID 143585008
(2E)-9-[4-(dimethylamino)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenal
CID 173304585
4,4-diamino-1-(3,4-dihydroxyphenyl)hex-1-en-3-one
CID 141488268

Frequently Asked Questions

What is the IUPAC name of 4-[18-(3,4-dihydroxyphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene-1,2-diol?
The IUPAC name of 4-[18-(3,4-dihydroxyphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene-1,2-diol (CID 76584559) is 4-[18-(3,4-dihydroxyphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene-1,2-diol.
What is the SMILES notation for 4-[18-(3,4-dihydroxyphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene-1,2-diol?
The canonical SMILES for 4-[18-(3,4-dihydroxyphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene-1,2-diol is CC(C=CC=C(C)C=Cc1ccc(O)c(O)c1)=CC=CC=C(C)C=CC=C(C)C=Cc1ccc(O)c(O)c1.
What is the InChIKey of 4-[18-(3,4-dihydroxyphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene-1,2-diol?
The InChIKey is ABUKNVVDQIZQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36O4/c1-25(11-7-13-27(3)15-17-29-19-21-31(35)33(37)23-29)9-5-6-10-26(2)12-8-14-28(4)16-18-30-20-22-32(36)34(38)24-30/h5-24,35-38H,1-4H3.
What are the key properties of 4-[18-(3,4-dihydroxyphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene-1,2-diol?
4-[18-(3,4-dihydroxyphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene-1,2-diol has a molecular weight of 508.66 g/mol, XLogP of 8.69, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[18-(3,4-dihydroxyphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene-1,2-diol is sourced from PubChem (CID 76584559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).