1-decan-3-yl-4-methylbenzene;formaldehyde;methanol;1-methyl-4-octan-2-ylbenzene;1-methyl-4-undecan-4-ylbenzene

C59H106O9 — CID 159351496

IUPAC1-decan-3-yl-4-methylbenzene;formaldehyde;methanol;1-methyl-4-octan-2-ylbenzene;1-methyl-4-undecan-4-ylbenzene
SMILESC=O.C=O.C=O.C=O.C=O.C=O.CCCCCCC(C)c1ccc(C)cc1.CCCCCCCC(CC)c1ccc(C)cc1.CCCCCCCC(CCC)c1ccc(C)cc1.CO.CO.CO
InChIInChI=1S/C18H30.C17H28.C15H24.3CH4O.6CH2O/c1-4-6-7-8-9-11-17(10-5-2)18-14-12-16(3)13-15-18;1-4-6-7-8-9-10-16(5-2)17-13-11-15(3)12-14-17;1-4-5-6-7-8-14(3)15-11-9-13(2)10-12-15;9*1-2/h12-15,17H,4-11H2,1-3H3;11-14,16H,4-10H2,1-3H3;9-12,14H,4-8H2,1-3H3;3*2H,1H3;6*1H2
InChIKeyLHJPUGFNCOVRKJ-UHFFFAOYSA-N
MW959.49 g/mol
LogP14.87
Rot. Bonds23

About 1-decan-3-yl-4-methylbenzene;formaldehyde;methanol;1-methyl-4-octan-2-ylbenzene;1-methyl-4-undecan-4-ylbenzene

1-decan-3-yl-4-methylbenzene;formaldehyde;methanol;1-methyl-4-octan-2-ylbenzene;1-methyl-4-undecan-4-ylbenzene (PubChem CID 159351496) has the molecular formula C59H106O9 and a molecular weight of 959.49 g/mol. Its IUPAC name is 1-decan-3-yl-4-methylbenzene;formaldehyde;methanol;1-methyl-4-octan-2-ylbenzene;1-methyl-4-undecan-4-ylbenzene.

Molecular Properties

Compound Name1-decan-3-yl-4-methylbenzene;formaldehyde;methanol;1-methyl-4-octan-2-ylbenzene;1-methyl-4-undecan-4-ylbenzene
PubChem CID159351496
Molecular FormulaC59H106O9
Molecular Weight959.49 g/mol
Exact Mass958.78
IUPAC Name1-decan-3-yl-4-methylbenzene;formaldehyde;methanol;1-methyl-4-octan-2-ylbenzene;1-methyl-4-undecan-4-ylbenzene
SMILESC=O.C=O.C=O.C=O.C=O.C=O.CCCCCCC(C)c1ccc(C)cc1.CCCCCCCC(CC)c1ccc(C)cc1.CCCCCCCC(CCC)c1ccc(C)cc1.CO.CO.CO
InChIInChI=1S/C18H30.C17H28.C15H24.3CH4O.6CH2O/c1-4-6-7-8-9-11-17(10-5-2)18-14-12-16(3)13-15-18;1-4-6-7-8-9-10-16(5-2)17-13-11-15(3)12-14-17;1-4-5-6-7-8-14(3)15-11-9-13(2)10-12-15;9*1-2/h12-15,17H,4-11H2,1-3H3;11-14,16H,4-10H2,1-3H3;9-12,14H,4-8H2,1-3H3;3*2H,1H3;6*1H2
InChIKeyLHJPUGFNCOVRKJ-UHFFFAOYSA-N
XLogP14.87
TPSA163.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.49
LogP ≤ 514.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yl-4-methylbenzene;formaldehyde;heptane
CID 142152659
1-methyl-4-undecan-6-ylbenzene
CID 54207407
1-butan-2-yl-4-octan-4-ylbenzene
CID 123736908
1-methyl-4-(5-methylundecan-2-yl)benzene
CID 90908464
1-octan-3-yl-4-prop-1-en-2-ylbenzene
CID 144723929
4-dodecan-3-ylphenol
CID 12820022
(1-ethyl-9-phenyldecyl)benzene
CID 154659486
4-[6-(4-hydroxyphenyl)octan-2-yl]phenol
CID 23550616
1-ethyl-4-undecan-4-ylbenzene
CID 14568440
4-hexadecan-7-ylphenol
CID 71320883
1,3-dimethyl-5-tetradecan-2-ylbenzene
CID 54014931
4-dodecan-3-ylbenzaldehyde
CID 57123935

Frequently Asked Questions

What is the IUPAC name of 1-decan-3-yl-4-methylbenzene;formaldehyde;methanol;1-methyl-4-octan-2-ylbenzene;1-methyl-4-undecan-4-ylbenzene?
The IUPAC name of 1-decan-3-yl-4-methylbenzene;formaldehyde;methanol;1-methyl-4-octan-2-ylbenzene;1-methyl-4-undecan-4-ylbenzene (CID 159351496) is 1-decan-3-yl-4-methylbenzene;formaldehyde;methanol;1-methyl-4-octan-2-ylbenzene;1-methyl-4-undecan-4-ylbenzene.
What is the SMILES notation for 1-decan-3-yl-4-methylbenzene;formaldehyde;methanol;1-methyl-4-octan-2-ylbenzene;1-methyl-4-undecan-4-ylbenzene?
The canonical SMILES for 1-decan-3-yl-4-methylbenzene;formaldehyde;methanol;1-methyl-4-octan-2-ylbenzene;1-methyl-4-undecan-4-ylbenzene is C=O.C=O.C=O.C=O.C=O.C=O.CCCCCCC(C)c1ccc(C)cc1.CCCCCCCC(CC)c1ccc(C)cc1.CCCCCCCC(CCC)c1ccc(C)cc1.CO.CO.CO.
What is the InChIKey of 1-decan-3-yl-4-methylbenzene;formaldehyde;methanol;1-methyl-4-octan-2-ylbenzene;1-methyl-4-undecan-4-ylbenzene?
The InChIKey is LHJPUGFNCOVRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30.C17H28.C15H24.3CH4O.6CH2O/c1-4-6-7-8-9-11-17(10-5-2)18-14-12-16(3)13-15-18;1-4-6-7-8-9-10-16(5-2)17-13-11-15(3)12-14-17;1-4-5-6-7-8-14(3)15-11-9-13(2)10-12-15;9*1-2/h12-15,17H,4-11H2,1-3H3;11-14,16H,4-10H2,1-3H3;9-12,14H,4-8H2,1-3H3;3*2H,1H3;6*1H2.
What are the key properties of 1-decan-3-yl-4-methylbenzene;formaldehyde;methanol;1-methyl-4-octan-2-ylbenzene;1-methyl-4-undecan-4-ylbenzene?
1-decan-3-yl-4-methylbenzene;formaldehyde;methanol;1-methyl-4-octan-2-ylbenzene;1-methyl-4-undecan-4-ylbenzene has a molecular weight of 959.49 g/mol, XLogP of 14.87, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decan-3-yl-4-methylbenzene;formaldehyde;methanol;1-methyl-4-octan-2-ylbenzene;1-methyl-4-undecan-4-ylbenzene is sourced from PubChem (CID 159351496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).