1-butan-2-yl-4-methylbenzene;formaldehyde;heptane

C20H36O2 — CID 142152659

IUPAC1-butan-2-yl-4-methylbenzene;formaldehyde;heptane
SMILESC=O.C=O.CCC(C)c1ccc(C)cc1.CCCCCCC
InChIInChI=1S/C11H16.C7H16.2CH2O/c1-4-10(3)11-7-5-9(2)6-8-11;1-3-5-7-6-4-2;2*1-2/h5-8,10H,4H2,1-3H3;3-7H2,1-2H3;2*1H2
InChIKeyKLXHGMLJTKIQSC-UHFFFAOYSA-N
MW308.51 g/mol
LogP6.12
Rot. Bonds6

About 1-butan-2-yl-4-methylbenzene;formaldehyde;heptane

1-butan-2-yl-4-methylbenzene;formaldehyde;heptane (PubChem CID 142152659) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is 1-butan-2-yl-4-methylbenzene;formaldehyde;heptane.

Molecular Properties

Compound Name1-butan-2-yl-4-methylbenzene;formaldehyde;heptane
PubChem CID142152659
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name1-butan-2-yl-4-methylbenzene;formaldehyde;heptane
SMILESC=O.C=O.CCC(C)c1ccc(C)cc1.CCCCCCC
InChIInChI=1S/C11H16.C7H16.2CH2O/c1-4-10(3)11-7-5-9(2)6-8-11;1-3-5-7-6-4-2;2*1-2/h5-8,10H,4H2,1-3H3;3-7H2,1-2H3;2*1H2
InChIKeyKLXHGMLJTKIQSC-UHFFFAOYSA-N
XLogP6.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 56.12
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

formaldehyde;hexane;1,4-xylene
CID 143308406
1-butan-2-yl-4-methylbenzene;molecular hydrogen;propane
CID 144517328
1-decan-3-yl-4-methylbenzene;formaldehyde;methanol;1-methyl-4-octan-2-ylbenzene;1-methyl-4-undecan-4-ylbenzene
CID 159351496
1-methyl-4-(5-methylundecan-2-yl)benzene
CID 90908464
N-(4-butan-2-ylphenyl)-4-methyl-N-(4-methylphenyl)aniline;4-methyl-1-(4-methyl-2-octylphenyl)-2-octylbenzene
CID 91206496
1-(1-bromononyl)-4-butan-2-ylbenzene
CID 65426772
1-butan-2-yl-4-didodecoxyphosphorylbenzene
CID 166057617
N-(4-butan-2-ylphenyl)tetradecanamide
CID 4191696
N-[1-(4-methylphenyl)propyl]nonan-2-amine
CID 43714881
pentyl 2-(4-methylphenyl)propanoate
CID 155662339
(4-butan-2-ylphenyl)methyl-trihexylazanium
CID 20611640
N-[1-(4-methylphenyl)ethyl]nonan-1-amine
CID 63491901

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-methylbenzene;formaldehyde;heptane?
The IUPAC name of 1-butan-2-yl-4-methylbenzene;formaldehyde;heptane (CID 142152659) is 1-butan-2-yl-4-methylbenzene;formaldehyde;heptane.
What is the SMILES notation for 1-butan-2-yl-4-methylbenzene;formaldehyde;heptane?
The canonical SMILES for 1-butan-2-yl-4-methylbenzene;formaldehyde;heptane is C=O.C=O.CCC(C)c1ccc(C)cc1.CCCCCCC.
What is the InChIKey of 1-butan-2-yl-4-methylbenzene;formaldehyde;heptane?
The InChIKey is KLXHGMLJTKIQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.C7H16.2CH2O/c1-4-10(3)11-7-5-9(2)6-8-11;1-3-5-7-6-4-2;2*1-2/h5-8,10H,4H2,1-3H3;3-7H2,1-2H3;2*1H2.
What are the key properties of 1-butan-2-yl-4-methylbenzene;formaldehyde;heptane?
1-butan-2-yl-4-methylbenzene;formaldehyde;heptane has a molecular weight of 308.51 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-methylbenzene;formaldehyde;heptane is sourced from PubChem (CID 142152659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).