cyclohexylmethanediol;4-methoxycarbonylbenzoic acid

C16H22O6 — CID 175571680

IUPACcyclohexylmethanediol;4-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1ccc(C(=O)O)cc1.OC(O)C1CCCCC1
InChIInChI=1S/C9H8O4.C7H14O2/c1-13-9(12)7-4-2-6(3-5-7)8(10)11;8-7(9)6-4-2-1-3-5-6/h2-5H,1H3,(H,10,11);6-9H,1-5H2
InChIKeyYUVLKTBCBREMNF-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.05
Rot. Bonds3

About cyclohexylmethanediol;4-methoxycarbonylbenzoic acid

cyclohexylmethanediol;4-methoxycarbonylbenzoic acid (PubChem CID 175571680) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is cyclohexylmethanediol;4-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Namecyclohexylmethanediol;4-methoxycarbonylbenzoic acid
PubChem CID175571680
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Namecyclohexylmethanediol;4-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1ccc(C(=O)O)cc1.OC(O)C1CCCCC1
InChIInChI=1S/C9H8O4.C7H14O2/c1-13-9(12)7-4-2-6(3-5-7)8(10)11;8-7(9)6-4-2-1-3-5-6/h2-5H,1H3,(H,10,11);6-9H,1-5H2
InChIKeyYUVLKTBCBREMNF-UHFFFAOYSA-N
XLogP2.05
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
CID 67391169
CID 67391169
methyl 4-[(R)-amino(cyclohexyl)methyl]benzoate
CID 171212686
4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
CID 170457455
methyl 4-[(R)-amino(cyclopentyl)methyl]benzoate
CID 171212684
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069
4-hydroxybenzoic acid;methyl 4-hydroxybenzoate
CID 67377011
methyl 4-[[2-[(2-cyclohexyl-2-hydroxyethyl)amino]-2-oxoacetyl]amino]benzoate
CID 56764356
methyl 4-[3-(4-cyclohexylphenyl)-3-oxopropanoyl]benzoate
CID 67375575
methyl 4-(2-cyclohexylethyl)benzoate
CID 134304144
methyl 4-[(R)-hydroxy-[(1S)-2-oxocyclohexyl]methyl]benzoate
CID 16726034
methyl 4-[(S)-hydroxy-[(1R)-2-oxocyclohexyl]methyl]benzoate
CID 102029439

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethanediol;4-methoxycarbonylbenzoic acid?
The IUPAC name of cyclohexylmethanediol;4-methoxycarbonylbenzoic acid (CID 175571680) is cyclohexylmethanediol;4-methoxycarbonylbenzoic acid.
What is the SMILES notation for cyclohexylmethanediol;4-methoxycarbonylbenzoic acid?
The canonical SMILES for cyclohexylmethanediol;4-methoxycarbonylbenzoic acid is COC(=O)c1ccc(C(=O)O)cc1.OC(O)C1CCCCC1.
What is the InChIKey of cyclohexylmethanediol;4-methoxycarbonylbenzoic acid?
The InChIKey is YUVLKTBCBREMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C7H14O2/c1-13-9(12)7-4-2-6(3-5-7)8(10)11;8-7(9)6-4-2-1-3-5-6/h2-5H,1H3,(H,10,11);6-9H,1-5H2.
What are the key properties of cyclohexylmethanediol;4-methoxycarbonylbenzoic acid?
cyclohexylmethanediol;4-methoxycarbonylbenzoic acid has a molecular weight of 310.35 g/mol, XLogP of 2.05, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethanediol;4-methoxycarbonylbenzoic acid is sourced from PubChem (CID 175571680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).