11-bromoundec-1-ene;(1-hydroxycyclohexyl)-phenylmethanone;phenyl-(1-undec-10-enoxycyclohexyl)methanone

C48H73BrO4 — CID 159019938

IUPAC11-bromoundec-1-ene;(1-hydroxycyclohexyl)-phenylmethanone;phenyl-(1-undec-10-enoxycyclohexyl)methanone
SMILESC=CCCCCCCCCCBr.C=CCCCCCCCCCOC1(C(=O)c2ccccc2)CCCCC1.O=C(c1ccccc1)C1(O)CCCCC1
InChIInChI=1S/C24H36O2.C13H16O2.C11H21Br/c1-2-3-4-5-6-7-8-9-16-21-26-24(19-14-11-15-20-24)23(25)22-17-12-10-13-18-22;14-12(11-7-3-1-4-8-11)13(15)9-5-2-6-10-13;1-2-3-4-5-6-7-8-9-10-11-12/h2,10,12-13,17-18H,1,3-9,11,14-16,19-21H2;1,3-4,7-8,15H,2,5-6,9-10H2;2H,1,3-11H2
InChIKeyJTOFZRYITOFANJ-UHFFFAOYSA-N
MW794.01 g/mol
LogP14.15
Rot. Bonds24

About 11-bromoundec-1-ene;(1-hydroxycyclohexyl)-phenylmethanone;phenyl-(1-undec-10-enoxycyclohexyl)methanone

11-bromoundec-1-ene;(1-hydroxycyclohexyl)-phenylmethanone;phenyl-(1-undec-10-enoxycyclohexyl)methanone (PubChem CID 159019938) has the molecular formula C48H73BrO4 and a molecular weight of 794.01 g/mol. Its IUPAC name is 11-bromoundec-1-ene;(1-hydroxycyclohexyl)-phenylmethanone;phenyl-(1-undec-10-enoxycyclohexyl)methanone.

Molecular Properties

Compound Name11-bromoundec-1-ene;(1-hydroxycyclohexyl)-phenylmethanone;phenyl-(1-undec-10-enoxycyclohexyl)methanone
PubChem CID159019938
Molecular FormulaC48H73BrO4
Molecular Weight794.01 g/mol
Exact Mass792.47
IUPAC Name11-bromoundec-1-ene;(1-hydroxycyclohexyl)-phenylmethanone;phenyl-(1-undec-10-enoxycyclohexyl)methanone
SMILESC=CCCCCCCCCCBr.C=CCCCCCCCCCOC1(C(=O)c2ccccc2)CCCCC1.O=C(c1ccccc1)C1(O)CCCCC1
InChIInChI=1S/C24H36O2.C13H16O2.C11H21Br/c1-2-3-4-5-6-7-8-9-16-21-26-24(19-14-11-15-20-24)23(25)22-17-12-10-13-18-22;14-12(11-7-3-1-4-8-11)13(15)9-5-2-6-10-13;1-2-3-4-5-6-7-8-9-10-11-12/h2,10,12-13,17-18H,1,3-9,11,14-16,19-21H2;1,3-4,7-8,15H,2,5-6,9-10H2;2H,1,3-11H2
InChIKeyJTOFZRYITOFANJ-UHFFFAOYSA-N
XLogP14.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.01
LogP ≤ 514.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dodecanedioic acid, bis-(2-biphenyl-4-yl-2-oxoethyl ester
CID 602449
2-(2-Benzyl-2-hydroxy-3-phenylpropoxy)-1-phenylpropan-1-one
CID 15163839
[1-(2-Benzyl-2-hydroxy-3-phenylpropoxy)cyclohexyl]-phenylmethanone
CID 15163840
Cyclohexyloxycyclohexane;2-hydroxy-1,2-diphenylethanone
CID 19912732
1-(4-Dodecylphenyl)-2-hydroxy-2-methylpropan-1-one;(1-hydroxycyclohexyl)-phenylmethanone
CID 20228007
Bis[4-(1-hydroxycyclohexanecarbonyl)phenyl]methanone
CID 20262768
1-[4-(1-Hydroxycyclohexanecarbonyl)phenyl]-2-phenylethane-1,2-dione
CID 20429897
1,2-Bis[4-(1-hydroxycyclohexanecarbonyl)phenyl]ethane-1,2-dione
CID 20430241
2-(3-Bromo-2-hydroxypropoxy)-1,3-diphenylpropan-1-one
CID 20453498
2-Methyl-2-[4-(2-methyl-1-oxo-1-phenylpropan-2-yl)oxybutoxy]-1-phenylpropan-1-one
CID 20547295
(1-Hydroxycyclohexyl)-phenylmethanone;1-phenylethanone
CID 21734832
2-(4-Bromobutoxy)-2-methyl-1-phenylpropan-1-one
CID 22163326

Frequently Asked Questions

What is the IUPAC name of 11-bromoundec-1-ene;(1-hydroxycyclohexyl)-phenylmethanone;phenyl-(1-undec-10-enoxycyclohexyl)methanone?
The IUPAC name of 11-bromoundec-1-ene;(1-hydroxycyclohexyl)-phenylmethanone;phenyl-(1-undec-10-enoxycyclohexyl)methanone (CID 159019938) is 11-bromoundec-1-ene;(1-hydroxycyclohexyl)-phenylmethanone;phenyl-(1-undec-10-enoxycyclohexyl)methanone.
What is the SMILES notation for 11-bromoundec-1-ene;(1-hydroxycyclohexyl)-phenylmethanone;phenyl-(1-undec-10-enoxycyclohexyl)methanone?
The canonical SMILES for 11-bromoundec-1-ene;(1-hydroxycyclohexyl)-phenylmethanone;phenyl-(1-undec-10-enoxycyclohexyl)methanone is C=CCCCCCCCCCBr.C=CCCCCCCCCCOC1(C(=O)c2ccccc2)CCCCC1.O=C(c1ccccc1)C1(O)CCCCC1.
What is the InChIKey of 11-bromoundec-1-ene;(1-hydroxycyclohexyl)-phenylmethanone;phenyl-(1-undec-10-enoxycyclohexyl)methanone?
The InChIKey is JTOFZRYITOFANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O2.C13H16O2.C11H21Br/c1-2-3-4-5-6-7-8-9-16-21-26-24(19-14-11-15-20-24)23(25)22-17-12-10-13-18-22;14-12(11-7-3-1-4-8-11)13(15)9-5-2-6-10-13;1-2-3-4-5-6-7-8-9-10-11-12/h2,10,12-13,17-18H,1,3-9,11,14-16,19-21H2;1,3-4,7-8,15H,2,5-6,9-10H2;2H,1,3-11H2.
What are the key properties of 11-bromoundec-1-ene;(1-hydroxycyclohexyl)-phenylmethanone;phenyl-(1-undec-10-enoxycyclohexyl)methanone?
11-bromoundec-1-ene;(1-hydroxycyclohexyl)-phenylmethanone;phenyl-(1-undec-10-enoxycyclohexyl)methanone has a molecular weight of 794.01 g/mol, XLogP of 14.15, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromoundec-1-ene;(1-hydroxycyclohexyl)-phenylmethanone;phenyl-(1-undec-10-enoxycyclohexyl)methanone is sourced from PubChem (CID 159019938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).