1-ethoxy-3,5-dimethylbenzene;heptanoic acid;methylcyclopentane

C23H40O3 — CID 143261507

IUPAC1-ethoxy-3,5-dimethylbenzene;heptanoic acid;methylcyclopentane
SMILESCC1CCCC1.CCCCCCC(=O)O.CCOc1cc(C)cc(C)c1
InChIInChI=1S/C10H14O.C7H14O2.C6H12/c1-4-11-10-6-8(2)5-9(3)7-10;1-2-3-4-5-6-7(8)9;1-6-4-2-3-5-6/h5-7H,4H2,1-3H3;2-6H2,1H3,(H,8,9);6H,2-5H2,1H3
InChIKeyVOQYTWNJQBBYFG-UHFFFAOYSA-N
MW364.57 g/mol
LogP6.94
Rot. Bonds7

About 1-ethoxy-3,5-dimethylbenzene;heptanoic acid;methylcyclopentane

1-ethoxy-3,5-dimethylbenzene;heptanoic acid;methylcyclopentane (PubChem CID 143261507) has the molecular formula C23H40O3 and a molecular weight of 364.57 g/mol. Its IUPAC name is 1-ethoxy-3,5-dimethylbenzene;heptanoic acid;methylcyclopentane.

Molecular Properties

Compound Name1-ethoxy-3,5-dimethylbenzene;heptanoic acid;methylcyclopentane
PubChem CID143261507
Molecular FormulaC23H40O3
Molecular Weight364.57 g/mol
Exact Mass364.30
IUPAC Name1-ethoxy-3,5-dimethylbenzene;heptanoic acid;methylcyclopentane
SMILESCC1CCCC1.CCCCCCC(=O)O.CCOc1cc(C)cc(C)c1
InChIInChI=1S/C10H14O.C7H14O2.C6H12/c1-4-11-10-6-8(2)5-9(3)7-10;1-2-3-4-5-6-7(8)9;1-6-4-2-3-5-6/h5-7H,4H2,1-3H3;2-6H2,1H3,(H,8,9);6H,2-5H2,1H3
InChIKeyVOQYTWNJQBBYFG-UHFFFAOYSA-N
XLogP6.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.57
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 87141410
CID 87141410
azane;cyclohexylcyclohexane;dodecanoic acid
CID 173305260
tris(cyclododecanol);hexadecanoic acid
CID 175985554
hexanoic acid;1,4-xylene
CID 23205671
benzene;hexadecanoic acid
CID 162199490
benzene;decanoic acid
CID 159351150
tris(decanoic acid);methyl-λ2-stannane
CID 173077159
docosanoic acid;tetradecane
CID 157248197
dodecanoic acid
CID 158187269
decanedioic acid;dodecane
CID 159822517
dodecanoic acid
CID 158803546
decanoic acid;pentadecanoic acid
CID 157343657

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-3,5-dimethylbenzene;heptanoic acid;methylcyclopentane?
The IUPAC name of 1-ethoxy-3,5-dimethylbenzene;heptanoic acid;methylcyclopentane (CID 143261507) is 1-ethoxy-3,5-dimethylbenzene;heptanoic acid;methylcyclopentane.
What is the SMILES notation for 1-ethoxy-3,5-dimethylbenzene;heptanoic acid;methylcyclopentane?
The canonical SMILES for 1-ethoxy-3,5-dimethylbenzene;heptanoic acid;methylcyclopentane is CC1CCCC1.CCCCCCC(=O)O.CCOc1cc(C)cc(C)c1.
What is the InChIKey of 1-ethoxy-3,5-dimethylbenzene;heptanoic acid;methylcyclopentane?
The InChIKey is VOQYTWNJQBBYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O.C7H14O2.C6H12/c1-4-11-10-6-8(2)5-9(3)7-10;1-2-3-4-5-6-7(8)9;1-6-4-2-3-5-6/h5-7H,4H2,1-3H3;2-6H2,1H3,(H,8,9);6H,2-5H2,1H3.
What are the key properties of 1-ethoxy-3,5-dimethylbenzene;heptanoic acid;methylcyclopentane?
1-ethoxy-3,5-dimethylbenzene;heptanoic acid;methylcyclopentane has a molecular weight of 364.57 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3,5-dimethylbenzene;heptanoic acid;methylcyclopentane is sourced from PubChem (CID 143261507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).