2-methyl-6-(3-methylbut-2-enoxycarbonyl)cyclohexane-1-carboxylic acid

C14H22O4 — CID 141267405

IUPAC2-methyl-6-(3-methylbut-2-enoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(C)=CCOC(=O)C1CCCC(C)C1C(=O)O
InChIInChI=1S/C14H22O4/c1-9(2)7-8-18-14(17)11-6-4-5-10(3)12(11)13(15)16/h7,10-12H,4-6,8H2,1-3H3,(H,15,16)
InChIKeySCDPCINUDNLIQR-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.63
Rot. Bonds4

About 2-methyl-6-(3-methylbut-2-enoxycarbonyl)cyclohexane-1-carboxylic acid

2-methyl-6-(3-methylbut-2-enoxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 141267405) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-methyl-6-(3-methylbut-2-enoxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-6-(3-methylbut-2-enoxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID141267405
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name2-methyl-6-(3-methylbut-2-enoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(C)=CCOC(=O)C1CCCC(C)C1C(=O)O
InChIInChI=1S/C14H22O4/c1-9(2)7-8-18-14(17)11-6-4-5-10(3)12(11)13(15)16/h7,10-12H,4-6,8H2,1-3H3,(H,15,16)
InChIKeySCDPCINUDNLIQR-UHFFFAOYSA-N
XLogP2.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-pentoxycarbonylcyclohexane-1-carboxylic acid
CID 142429288
(1S,2R,3S)-2-methoxycarbonyl-3-methylcyclohexane-1-carboxylic acid
CID 10774396
[(2Z)-3,7-dimethylocta-2,6-dienyl] cyclobutanecarboxylate
CID 137492389
ethyl 2-methylcyclopentane-1-carboxylate
CID 10844634
2,3-bis(hexoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984817
2,3-bis(heptoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984548
(1S,2S,5R)-2-acetyl-5-methylcyclopentane-1-carboxylic acid
CID 131165134
3,7-dimethylocta-2,6-dienyl cyclohexanecarboxylate
CID 54106608
ethane;(2-methylcyclohexanecarbonyl)oxymethyl 2-methylcyclohexane-1-carboxylate
CID 91131520
trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate
CID 28766550
[(2Z)-3,7-dimethylocta-2,6-dienyl] cyclopropanecarboxylate
CID 137492081
cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 7052272

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3-methylbut-2-enoxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-methyl-6-(3-methylbut-2-enoxycarbonyl)cyclohexane-1-carboxylic acid (CID 141267405) is 2-methyl-6-(3-methylbut-2-enoxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-methyl-6-(3-methylbut-2-enoxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-methyl-6-(3-methylbut-2-enoxycarbonyl)cyclohexane-1-carboxylic acid is CC(C)=CCOC(=O)C1CCCC(C)C1C(=O)O.
What is the InChIKey of 2-methyl-6-(3-methylbut-2-enoxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is SCDPCINUDNLIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-9(2)7-8-18-14(17)11-6-4-5-10(3)12(11)13(15)16/h7,10-12H,4-6,8H2,1-3H3,(H,15,16).
What are the key properties of 2-methyl-6-(3-methylbut-2-enoxycarbonyl)cyclohexane-1-carboxylic acid?
2-methyl-6-(3-methylbut-2-enoxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(3-methylbut-2-enoxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 141267405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).