acetylene;cyclohexanecarboxylic acid;1-ethyl-4-methoxybenzene;propane

C21H34O3 — CID 143474270

IUPACacetylene;cyclohexanecarboxylic acid;1-ethyl-4-methoxybenzene;propane
SMILESC#C.CCC.CCc1ccc(OC)cc1.O=C(O)C1CCCCC1
InChIInChI=1S/C9H12O.C7H12O2.C3H8.C2H2/c1-3-8-4-6-9(10-2)7-5-8;8-7(9)6-4-2-1-3-5-6;1-3-2;1-2/h4-7H,3H2,1-2H3;6H,1-5H2,(H,8,9);3H2,1-2H3;1-2H
InChIKeyFTNCEOKLACMUFP-UHFFFAOYSA-N
MW334.50 g/mol
LogP5.57
Rot. Bonds3

About acetylene;cyclohexanecarboxylic acid;1-ethyl-4-methoxybenzene;propane

acetylene;cyclohexanecarboxylic acid;1-ethyl-4-methoxybenzene;propane (PubChem CID 143474270) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is acetylene;cyclohexanecarboxylic acid;1-ethyl-4-methoxybenzene;propane.

Molecular Properties

Compound Nameacetylene;cyclohexanecarboxylic acid;1-ethyl-4-methoxybenzene;propane
PubChem CID143474270
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Nameacetylene;cyclohexanecarboxylic acid;1-ethyl-4-methoxybenzene;propane
SMILESC#C.CCC.CCc1ccc(OC)cc1.O=C(O)C1CCCCC1
InChIInChI=1S/C9H12O.C7H12O2.C3H8.C2H2/c1-3-8-4-6-9(10-2)7-5-8;8-7(9)6-4-2-1-3-5-6;1-3-2;1-2/h4-7H,3H2,1-2H3;6H,1-5H2,(H,8,9);3H2,1-2H3;1-2H
InChIKeyFTNCEOKLACMUFP-UHFFFAOYSA-N
XLogP5.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methoxyphenyl)ethanethioyl]cyclohexanecarboxamide
CID 150757406
N'-[2-(4-methoxyphenyl)acetyl]cyclohexanecarbohydrazide
CID 965816
1-cyclopentyl-4-(4-methoxyphenyl)butan-1-one
CID 113390085
(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid
CID 93048464
4-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672169
N-[2-(4-methoxyphenyl)ethyl]-N-methylcyclohexanecarboxamide
CID 110287930
(2R)-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 7048458
1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63006760
(3-cyclohexyl-3-oxopropyl)-[(4-methoxyphenyl)methyl]azanium chloride
CID 110184835
N-[(1E,3Z)-1,4-diamino-4-cycloheptylbuta-1,3-dienyl]-2-(4-methoxyphenyl)acetamide
CID 144928500
cyclohexyl-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398878
1-[(2,5-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 3877249

Frequently Asked Questions

What is the IUPAC name of acetylene;cyclohexanecarboxylic acid;1-ethyl-4-methoxybenzene;propane?
The IUPAC name of acetylene;cyclohexanecarboxylic acid;1-ethyl-4-methoxybenzene;propane (CID 143474270) is acetylene;cyclohexanecarboxylic acid;1-ethyl-4-methoxybenzene;propane.
What is the SMILES notation for acetylene;cyclohexanecarboxylic acid;1-ethyl-4-methoxybenzene;propane?
The canonical SMILES for acetylene;cyclohexanecarboxylic acid;1-ethyl-4-methoxybenzene;propane is C#C.CCC.CCc1ccc(OC)cc1.O=C(O)C1CCCCC1.
What is the InChIKey of acetylene;cyclohexanecarboxylic acid;1-ethyl-4-methoxybenzene;propane?
The InChIKey is FTNCEOKLACMUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O.C7H12O2.C3H8.C2H2/c1-3-8-4-6-9(10-2)7-5-8;8-7(9)6-4-2-1-3-5-6;1-3-2;1-2/h4-7H,3H2,1-2H3;6H,1-5H2,(H,8,9);3H2,1-2H3;1-2H.
What are the key properties of acetylene;cyclohexanecarboxylic acid;1-ethyl-4-methoxybenzene;propane?
acetylene;cyclohexanecarboxylic acid;1-ethyl-4-methoxybenzene;propane has a molecular weight of 334.50 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;cyclohexanecarboxylic acid;1-ethyl-4-methoxybenzene;propane is sourced from PubChem (CID 143474270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).