methyl cyclohexanecarboxylate;methyl cyclohex-3-ene-1-carboxylate;molecular hydrogen

C16H28O4 — CID 159841486

IUPACmethyl cyclohexanecarboxylate;methyl cyclohex-3-ene-1-carboxylate;molecular hydrogen
SMILESCOC(=O)C1CC=CCC1.COC(=O)C1CCCCC1.[H][H]
InChIInChI=1S/C8H14O2.C8H12O2.H2/c2*1-10-8(9)7-5-3-2-4-6-7;/h7H,2-6H2,1H3;2-3,7H,4-6H2,1H3;1H
InChIKeyNOSRAFHXDNOEMQ-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.50
Rot. Bonds2

About methyl cyclohexanecarboxylate;methyl cyclohex-3-ene-1-carboxylate;molecular hydrogen

methyl cyclohexanecarboxylate;methyl cyclohex-3-ene-1-carboxylate;molecular hydrogen (PubChem CID 159841486) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is methyl cyclohexanecarboxylate;methyl cyclohex-3-ene-1-carboxylate;molecular hydrogen.

Molecular Properties

Compound Namemethyl cyclohexanecarboxylate;methyl cyclohex-3-ene-1-carboxylate;molecular hydrogen
PubChem CID159841486
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Namemethyl cyclohexanecarboxylate;methyl cyclohex-3-ene-1-carboxylate;molecular hydrogen
SMILESCOC(=O)C1CC=CCC1.COC(=O)C1CCCCC1.[H][H]
InChIInChI=1S/C8H14O2.C8H12O2.H2/c2*1-10-8(9)7-5-3-2-4-6-7;/h7H,2-6H2,1H3;2-3,7H,4-6H2,1H3;1H
InChIKeyNOSRAFHXDNOEMQ-UHFFFAOYSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl cyclohexanecarboxylate
CID 90871014
methyl cyclobutanecarboxylate;hydrate
CID 175300594
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
methyl cyclohexanecarboxylate;methyl piperidine-4-carboxylate
CID 158261910
(1S)-N'-(cyclopentanecarbonyl)cyclohex-3-ene-1-carbohydrazide
CID 51983300
(1R)-N'-(cyclopentanecarbonyl)cyclohex-3-ene-1-carbohydrazide
CID 51983299
cyclohex-3-en-1-ylmethyl cyclohexanecarboxylate
CID 66696550
cyclopentanecarboxylic acid;methane;methyl cyclopentanecarboxylate
CID 162270399
[2-(cyclohexylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate
CID 55313115
1-[(1R)-cyclohex-3-en-1-yl]ethanone
CID 15562643
methyl (3R)-1-[[(1R)-cyclohex-3-en-1-yl]methylcarbamoyl]piperidine-3-carboxylate
CID 124593338

Frequently Asked Questions

What is the IUPAC name of methyl cyclohexanecarboxylate;methyl cyclohex-3-ene-1-carboxylate;molecular hydrogen?
The IUPAC name of methyl cyclohexanecarboxylate;methyl cyclohex-3-ene-1-carboxylate;molecular hydrogen (CID 159841486) is methyl cyclohexanecarboxylate;methyl cyclohex-3-ene-1-carboxylate;molecular hydrogen.
What is the SMILES notation for methyl cyclohexanecarboxylate;methyl cyclohex-3-ene-1-carboxylate;molecular hydrogen?
The canonical SMILES for methyl cyclohexanecarboxylate;methyl cyclohex-3-ene-1-carboxylate;molecular hydrogen is COC(=O)C1CC=CCC1.COC(=O)C1CCCCC1.[H][H].
What is the InChIKey of methyl cyclohexanecarboxylate;methyl cyclohex-3-ene-1-carboxylate;molecular hydrogen?
The InChIKey is NOSRAFHXDNOEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C8H12O2.H2/c2*1-10-8(9)7-5-3-2-4-6-7;/h7H,2-6H2,1H3;2-3,7H,4-6H2,1H3;1H.
What are the key properties of methyl cyclohexanecarboxylate;methyl cyclohex-3-ene-1-carboxylate;molecular hydrogen?
methyl cyclohexanecarboxylate;methyl cyclohex-3-ene-1-carboxylate;molecular hydrogen has a molecular weight of 284.40 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl cyclohexanecarboxylate;methyl cyclohex-3-ene-1-carboxylate;molecular hydrogen is sourced from PubChem (CID 159841486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).