3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]benzene-1,2-diol

C41H62O2 — CID 25244264

IUPAC3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]benzene-1,2-diol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cccc(O)c1O
InChIInChI=1S/C41H62O2/c1-32(2)16-9-17-33(3)18-10-19-34(4)20-11-21-35(5)22-12-23-36(6)24-13-25-37(7)26-14-27-38(8)30-31-39-28-15-29-40(42)41(39)43/h15-16,18,20,22,24,26,28-30,42-43H,9-14,17,19,21,23,25,27,31H2,1-8H3/b33-18+,34-20+,35-22+,36-24+,37-26+,38-30+
InChIKeyOOYKEXOZUBWOSX-NFDZFSPWSA-N
MW586.95 g/mol
LogP12.97
Rot. Bonds20

About 3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]benzene-1,2-diol

3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]benzene-1,2-diol (PubChem CID 25244264) has the molecular formula C41H62O2 and a molecular weight of 586.95 g/mol. Its IUPAC name is 3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]benzene-1,2-diol
PubChem CID25244264
Molecular FormulaC41H62O2
Molecular Weight586.95 g/mol
Exact Mass586.47
IUPAC Name3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]benzene-1,2-diol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cccc(O)c1O
InChIInChI=1S/C41H62O2/c1-32(2)16-9-17-33(3)18-10-19-34(4)20-11-21-35(5)22-12-23-36(6)24-13-25-37(7)26-14-27-38(8)30-31-39-28-15-29-40(42)41(39)43/h15-16,18,20,22,24,26,28-30,42-43H,9-14,17,19,21,23,25,27,31H2,1-8H3/b33-18+,34-20+,35-22+,36-24+,37-26+,38-30+
InChIKeyOOYKEXOZUBWOSX-NFDZFSPWSA-N
XLogP12.97
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.95
LogP ≤ 512.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]benzene-1,2-diol with MolForge

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Related Compounds

2-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,3-diol
CID 54371000
2-[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-diol
CID 56928124
2,3-dimethyl-5-[(2Z,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzene-1,4-diol
CID 155295733
3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-4,5-dihydroxybenzoic acid
CID 25010746
1-(2,3-dihydroxyphenyl)-3-[3-(3,7-dimethylocta-2,6-dienyl)-4,5-dihydroxyphenyl]prop-2-en-1-one
CID 20979885
[3,4-dihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate
CID 162881002
(6E,10E,15E)-2,6,10,16,20-pentamethylhenicosa-2,6,10,15,19-pentaene
CID 58662859
4,5-bis(phenylmethoxy)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenol
CID 139711952
2-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,4-diol
CID 74960803
3,4-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2-diol
CID 90355725
4-(3,7,11-trimethyldodeca-2,6,10-trienyl)isoindole-1,3-dione
CID 68508915
4-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,2-diol
CID 140650993

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]benzene-1,2-diol?
The IUPAC name of 3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]benzene-1,2-diol (CID 25244264) is 3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]benzene-1,2-diol?
The canonical SMILES for 3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]benzene-1,2-diol is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cccc(O)c1O.
What is the InChIKey of 3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]benzene-1,2-diol?
The InChIKey is OOYKEXOZUBWOSX-NFDZFSPWSA-N. The full InChI is InChI=1S/C41H62O2/c1-32(2)16-9-17-33(3)18-10-19-34(4)20-11-21-35(5)22-12-23-36(6)24-13-25-37(7)26-14-27-38(8)30-31-39-28-15-29-40(42)41(39)43/h15-16,18,20,22,24,26,28-30,42-43H,9-14,17,19,21,23,25,27,31H2,1-8H3/b33-18+,34-20+,35-22+,36-24+,37-26+,38-30+.
What are the key properties of 3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]benzene-1,2-diol?
3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]benzene-1,2-diol has a molecular weight of 586.95 g/mol, XLogP of 12.97, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]benzene-1,2-diol is sourced from PubChem (CID 25244264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).