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

C29H43ClO2 — CID 90790566

IUPAC2-(3-chloro-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraenyl)-3,5,6-trimethylbenzene-1,4-diol
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)(Cl)C=Cc1c(C)c(O)c(C)c(C)c1O
InChIInChI=1S/C29H43ClO2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,30)19-17-26-25(7)27(31)23(5)24(6)28(26)32/h12,14,16-17,19,31-32H,9-11,13,15,18H2,1-8H3
InChIKeyOESVLCDUVVOCKV-UHFFFAOYSA-N
MW459.11 g/mol
LogP9.23
Rot. Bonds11

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

2-(3-chloro-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraenyl)-3,5,6-trimethylbenzene-1,4-diol (PubChem CID 90790566) has the molecular formula C29H43ClO2 and a molecular weight of 459.11 g/mol. Its IUPAC name is 2-(3-chloro-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraenyl)-3,5,6-trimethylbenzene-1,4-diol.

Molecular Properties

Compound Name2-(3-chloro-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraenyl)-3,5,6-trimethylbenzene-1,4-diol
PubChem CID90790566
Molecular FormulaC29H43ClO2
Molecular Weight459.11 g/mol
Exact Mass458.30
IUPAC Name2-(3-chloro-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraenyl)-3,5,6-trimethylbenzene-1,4-diol
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)(Cl)C=Cc1c(C)c(O)c(C)c(C)c1O
InChIInChI=1S/C29H43ClO2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,30)19-17-26-25(7)27(31)23(5)24(6)28(26)32/h12,14,16-17,19,31-32H,9-11,13,15,18H2,1-8H3
InChIKeyOESVLCDUVVOCKV-UHFFFAOYSA-N
XLogP9.23
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.11
LogP ≤ 59.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxy-3,7,11,15-tetramethylhexadeca-1,6,10-trienyl)-3,5,6-trimethylbenzene-1,4-diol
CID 123641775
(6E)-2,6,10,10-tetramethylundeca-2,6-diene
CID 59164889
(6E,10E,15E)-2,6,10,16,20-pentamethylhenicosa-2,6,10,15,19-pentaene
CID 58662859
2,3,5-trimethyl-6-[(6E,10E)-7,11,15-trimethyl-3-methylidenehexadeca-6,10,14-trienyl]benzene-1,4-diol
CID 11407625
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
2,3,4-trihydroxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde
CID 5317377
(2E,6Z)-1-chloro-3,7,11-trimethyldodeca-2,6,10-triene
CID 10752589
(2E,6E,10E,14E,18E,22E,26E,30E,34E)-1-chloro-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaene
CID 13174780
2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylbenzene-1,4-diol;2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 160987937

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraenyl)-3,5,6-trimethylbenzene-1,4-diol?
The IUPAC name of 2-(3-chloro-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraenyl)-3,5,6-trimethylbenzene-1,4-diol (CID 90790566) is 2-(3-chloro-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraenyl)-3,5,6-trimethylbenzene-1,4-diol.
What is the SMILES notation for 2-(3-chloro-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraenyl)-3,5,6-trimethylbenzene-1,4-diol?
The canonical SMILES for 2-(3-chloro-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraenyl)-3,5,6-trimethylbenzene-1,4-diol is CC(C)=CCCC(C)=CCCC(C)=CCCC(C)(Cl)C=Cc1c(C)c(O)c(C)c(C)c1O.
What is the InChIKey of 2-(3-chloro-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraenyl)-3,5,6-trimethylbenzene-1,4-diol?
The InChIKey is OESVLCDUVVOCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43ClO2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,30)19-17-26-25(7)27(31)23(5)24(6)28(26)32/h12,14,16-17,19,31-32H,9-11,13,15,18H2,1-8H3.
What are the key properties of 2-(3-chloro-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraenyl)-3,5,6-trimethylbenzene-1,4-diol?
2-(3-chloro-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraenyl)-3,5,6-trimethylbenzene-1,4-diol has a molecular weight of 459.11 g/mol, XLogP of 9.23, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraenyl)-3,5,6-trimethylbenzene-1,4-diol is sourced from PubChem (CID 90790566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).