carbon dioxide;1-methyl-4-pentylbenzene

C13H18O2 — CID 161302666

IUPACcarbon dioxide;1-methyl-4-pentylbenzene
SMILESCCCCCc1ccc(C)cc1.O=C=O
InChIInChI=1S/C12H18.CO2/c1-3-4-5-6-12-9-7-11(2)8-10-12;2-1-3/h7-10H,3-6H2,1-2H3;
InChIKeyVHVCYXUEFLXXES-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.14
Rot. Bonds4

About carbon dioxide;1-methyl-4-pentylbenzene

carbon dioxide;1-methyl-4-pentylbenzene (PubChem CID 161302666) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is carbon dioxide;1-methyl-4-pentylbenzene.

Molecular Properties

Compound Namecarbon dioxide;1-methyl-4-pentylbenzene
PubChem CID161302666
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Namecarbon dioxide;1-methyl-4-pentylbenzene
SMILESCCCCCc1ccc(C)cc1.O=C=O
InChIInChI=1S/C12H18.CO2/c1-3-4-5-6-12-9-7-11(2)8-10-12;2-1-3/h7-10H,3-6H2,1-2H3;
InChIKeyVHVCYXUEFLXXES-UHFFFAOYSA-N
XLogP3.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.14
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

1-methyl-4-octylbenzene
CID 11052746
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
1-methyl-4-pentylbenzene;sulfuryl dichloride
CID 174918567
1,4-diethylbenzene;bis(1-ethyl-4-methylbenzene);1-ethyl-4-propylbenzene;bis(1-methyl-4-pentylbenzene);1,4-xylene
CID 165022765
1-hexyl-4-methylbenzene;toluene
CID 173071388
cyclopropane;1-ethyl-4-methylbenzene;1-methyl-4-pentylbenzene
CID 161488125
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine
CID 58273977
1-methyl-4-(4-pentylphenoxy)benzene
CID 142415125
1-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]benzene
CID 4174966
4-methyl-N-(4-octylphenyl)aniline
CID 20625735
1-methyl-4-(4-octylphenoxy)benzene
CID 174658357
bis(4-methylphenyl)-(4-octylphenyl)sulfanium
CID 58445641

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;1-methyl-4-pentylbenzene?
The IUPAC name of carbon dioxide;1-methyl-4-pentylbenzene (CID 161302666) is carbon dioxide;1-methyl-4-pentylbenzene.
What is the SMILES notation for carbon dioxide;1-methyl-4-pentylbenzene?
The canonical SMILES for carbon dioxide;1-methyl-4-pentylbenzene is CCCCCc1ccc(C)cc1.O=C=O.
What is the InChIKey of carbon dioxide;1-methyl-4-pentylbenzene?
The InChIKey is VHVCYXUEFLXXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.CO2/c1-3-4-5-6-12-9-7-11(2)8-10-12;2-1-3/h7-10H,3-6H2,1-2H3;.
What are the key properties of carbon dioxide;1-methyl-4-pentylbenzene?
carbon dioxide;1-methyl-4-pentylbenzene has a molecular weight of 206.28 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;1-methyl-4-pentylbenzene is sourced from PubChem (CID 161302666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).