2-(3-chloro-15-hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C29H49ClO3 — CID 66935793

IUPAC2-(3-chloro-15-hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCC(C)(Cl)CCCC(C)CCCC(C)CCCC(C)(C)O)=C(C)C1=O
InChIInChI=1S/C29H49ClO3/c1-20(14-10-17-28(6,7)33)12-9-13-21(2)15-11-18-29(8,30)19-16-25-24(5)26(31)22(3)23(4)27(25)32/h20-21,33H,9-19H2,1-8H3
InChIKeyMPAODSFYZAQWFP-UHFFFAOYSA-N
MW481.16 g/mol
LogP8.12
Rot. Bonds15

About 2-(3-chloro-15-hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-(3-chloro-15-hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 66935793) has the molecular formula C29H49ClO3 and a molecular weight of 481.16 g/mol. Its IUPAC name is 2-(3-chloro-15-hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(3-chloro-15-hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID66935793
Molecular FormulaC29H49ClO3
Molecular Weight481.16 g/mol
Exact Mass480.34
IUPAC Name2-(3-chloro-15-hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCC(C)(Cl)CCCC(C)CCCC(C)CCCC(C)(C)O)=C(C)C1=O
InChIInChI=1S/C29H49ClO3/c1-20(14-10-17-28(6,7)33)12-9-13-21(2)15-11-18-29(8,30)19-16-25-24(5)26(31)22(3)23(4)27(25)32/h20-21,33H,9-19H2,1-8H3
InChIKeyMPAODSFYZAQWFP-UHFFFAOYSA-N
XLogP8.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.16
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-15-hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(3-chloro-15-hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 66935793) is 2-(3-chloro-15-hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(3-chloro-15-hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(3-chloro-15-hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCC(C)(Cl)CCCC(C)CCCC(C)CCCC(C)(C)O)=C(C)C1=O.
What is the InChIKey of 2-(3-chloro-15-hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is MPAODSFYZAQWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49ClO3/c1-20(14-10-17-28(6,7)33)12-9-13-21(2)15-11-18-29(8,30)19-16-25-24(5)26(31)22(3)23(4)27(25)32/h20-21,33H,9-19H2,1-8H3.
What are the key properties of 2-(3-chloro-15-hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-(3-chloro-15-hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 481.16 g/mol, XLogP of 8.12, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-15-hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 66935793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).