8-bromo-6-butoxy-2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene

C32H55BrO2 — CID 70849628

IUPAC8-bromo-6-butoxy-2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene
SMILESCCCCOc1c(C)c(Br)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C32H55BrO2/c1-9-10-22-34-30-26(6)28-19-21-32(8,35-31(28)29(33)27(30)7)20-13-18-25(5)17-12-16-24(4)15-11-14-23(2)3/h23-25H,9-22H2,1-8H3
InChIKeyBJVWMWXIAKRDAE-UHFFFAOYSA-N
MW551.69 g/mol
LogP10.77
Rot. Bonds16

About 8-bromo-6-butoxy-2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene

8-bromo-6-butoxy-2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene (PubChem CID 70849628) has the molecular formula C32H55BrO2 and a molecular weight of 551.69 g/mol. Its IUPAC name is 8-bromo-6-butoxy-2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene.

Molecular Properties

Compound Name8-bromo-6-butoxy-2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene
PubChem CID70849628
Molecular FormulaC32H55BrO2
Molecular Weight551.69 g/mol
Exact Mass550.34
IUPAC Name8-bromo-6-butoxy-2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene
SMILESCCCCOc1c(C)c(Br)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C32H55BrO2/c1-9-10-22-34-30-26(6)28-19-21-32(8,35-31(28)29(33)27(30)7)20-13-18-25(5)17-12-16-24(4)15-11-14-23(2)3/h23-25H,9-22H2,1-8H3
InChIKeyBJVWMWXIAKRDAE-UHFFFAOYSA-N
XLogP10.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]ethanamine
CID 50941370
(2R)-2,5,7,8-tetramethyl-6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene
CID 11992150
(2R)-6-methoxy-2,5,7,8-tetramethyl-2-[(4R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene
CID 146823201
2-[carboxymethyl-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl]amino]acetic acid
CID 140718102
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanoate
CID 91392163
[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] dodecanoate
CID 163104889
2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-6-thiol
CID 154968639
phosphane;[(2R)-2,5,7,8-tetramethyl-2-[(4S,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-methylbutanoate
CID 155713441
[(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
CID 7059472
(2R)-6-ethoxy-2,5,7,8-tetramethyl-2-(12-methyltridecyl)-3,4-dihydrochromene
CID 174318858
2-(4,8-dimethyldodecyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
CID 20758468
(2S)-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;hydrochloride
CID 141451505

Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-butoxy-2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene?
The IUPAC name of 8-bromo-6-butoxy-2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene (CID 70849628) is 8-bromo-6-butoxy-2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene.
What is the SMILES notation for 8-bromo-6-butoxy-2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene?
The canonical SMILES for 8-bromo-6-butoxy-2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene is CCCCOc1c(C)c(Br)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.
What is the InChIKey of 8-bromo-6-butoxy-2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene?
The InChIKey is BJVWMWXIAKRDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55BrO2/c1-9-10-22-34-30-26(6)28-19-21-32(8,35-31(28)29(33)27(30)7)20-13-18-25(5)17-12-16-24(4)15-11-14-23(2)3/h23-25H,9-22H2,1-8H3.
What are the key properties of 8-bromo-6-butoxy-2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene?
8-bromo-6-butoxy-2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene has a molecular weight of 551.69 g/mol, XLogP of 10.77, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-butoxy-2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene is sourced from PubChem (CID 70849628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).