4-methoxy-5-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)benzene-1,3-diol

C27H40O3 — CID 72732382

IUPAC4-methoxy-5-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)benzene-1,3-diol
SMILESCOc1c(O)cc(O)cc1CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C27H40O3/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-24-18-25(28)19-26(29)27(24)30-6/h10,12,14,16,18-19,28-29H,7-9,11,13,15,17H2,1-6H3
InChIKeyIYYFMQHGUZBMKD-UHFFFAOYSA-N
MW412.61 g/mol
LogP7.79
Rot. Bonds12

About 4-methoxy-5-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)benzene-1,3-diol

4-methoxy-5-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)benzene-1,3-diol (PubChem CID 72732382) has the molecular formula C27H40O3 and a molecular weight of 412.61 g/mol. Its IUPAC name is 4-methoxy-5-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)benzene-1,3-diol.

Molecular Properties

Compound Name4-methoxy-5-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)benzene-1,3-diol
PubChem CID72732382
Molecular FormulaC27H40O3
Molecular Weight412.61 g/mol
Exact Mass412.30
IUPAC Name4-methoxy-5-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)benzene-1,3-diol
SMILESCOc1c(O)cc(O)cc1CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C27H40O3/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-24-18-25(28)19-26(29)27(24)30-6/h10,12,14,16,18-19,28-29H,7-9,11,13,15,17H2,1-6H3
InChIKeyIYYFMQHGUZBMKD-UHFFFAOYSA-N
XLogP7.79
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2,4-dihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate
CID 163066717
2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-6-methoxybenzene-1,4-diol
CID 50986202
2-[(2Z,6E,10E,14E,18Z)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-6-methoxybenzene-1,4-diol
CID 53481383
2-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,4-diol
CID 74960803
2-(3,7-dimethylocta-2,6-dienyl)-4-methoxyphenol
CID 586140
2,3-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,4-diol
CID 10992743
2-[(2Z,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
CID 175646711
2-[(2E,6E,10E,14E,18Z,22Z)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
CID 66563646
2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,4-diol
CID 85358878
2-[(2E,6Z,10E,14Z,18E,22E,26E,30E,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
CID 163183422
2-(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl)-4-methoxynaphthalen-1-ol
CID 162975214
2-[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-diol
CID 56928124

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)benzene-1,3-diol?
The IUPAC name of 4-methoxy-5-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)benzene-1,3-diol (CID 72732382) is 4-methoxy-5-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)benzene-1,3-diol.
What is the SMILES notation for 4-methoxy-5-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)benzene-1,3-diol?
The canonical SMILES for 4-methoxy-5-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)benzene-1,3-diol is COc1c(O)cc(O)cc1CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C.
What is the InChIKey of 4-methoxy-5-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)benzene-1,3-diol?
The InChIKey is IYYFMQHGUZBMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O3/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-24-18-25(28)19-26(29)27(24)30-6/h10,12,14,16,18-19,28-29H,7-9,11,13,15,17H2,1-6H3.
What are the key properties of 4-methoxy-5-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)benzene-1,3-diol?
4-methoxy-5-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)benzene-1,3-diol has a molecular weight of 412.61 g/mol, XLogP of 7.79, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)benzene-1,3-diol is sourced from PubChem (CID 72732382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).