benzyl 4-formylcyclohexane-1-carboxylate;benzyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;dichloromethane

C31H40Cl2O6 — CID 157283088

IUPACbenzyl 4-formylcyclohexane-1-carboxylate;benzyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;dichloromethane
SMILESClCCl.O=C(OCc1ccccc1)C1CCC(CO)CC1.O=CC1CCC(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C15H20O3.C15H18O3.CH2Cl2/c2*16-10-12-6-8-14(9-7-12)15(17)18-11-13-4-2-1-3-5-13;2-1-3/h1-5,12,14,16H,6-11H2;1-5,10,12,14H,6-9,11H2;1H2
InChIKeyAZXFVNJSFQAGNQ-UHFFFAOYSA-N
MW579.56 g/mol
LogP6.69
Rot. Bonds8

About benzyl 4-formylcyclohexane-1-carboxylate;benzyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;dichloromethane

benzyl 4-formylcyclohexane-1-carboxylate;benzyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;dichloromethane (PubChem CID 157283088) has the molecular formula C31H40Cl2O6 and a molecular weight of 579.56 g/mol. Its IUPAC name is benzyl 4-formylcyclohexane-1-carboxylate;benzyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;dichloromethane.

Molecular Properties

Compound Namebenzyl 4-formylcyclohexane-1-carboxylate;benzyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;dichloromethane
PubChem CID157283088
Molecular FormulaC31H40Cl2O6
Molecular Weight579.56 g/mol
Exact Mass578.22
IUPAC Namebenzyl 4-formylcyclohexane-1-carboxylate;benzyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;dichloromethane
SMILESClCCl.O=C(OCc1ccccc1)C1CCC(CO)CC1.O=CC1CCC(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C15H20O3.C15H18O3.CH2Cl2/c2*16-10-12-6-8-14(9-7-12)15(17)18-11-13-4-2-1-3-5-13;2-1-3/h1-5,12,14,16H,6-11H2;1-5,10,12,14H,6-9,11H2;1H2
InChIKeyAZXFVNJSFQAGNQ-UHFFFAOYSA-N
XLogP6.69
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.56
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl 4-methoxycyclohexane-1-carboxylate
CID 118262723
benzyl 4-[(E)-3,3-difluoroprop-1-enyl]cyclohexane-1-carboxylate;benzyl 4-[(E)-3-oxoprop-1-enyl]cyclohexane-1-carboxylate;dichloromethane
CID 161042515
benzyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
CID 18327536
benzyl carbamate;cyclohexanecarbaldehyde
CID 142103337
benzyl piperidine-4-carboxylate;ethanol
CID 158740080
carbon dioxide;trans-benzyl (1S,3S)-3-benzylcyclopentane-1-carboxylate
CID 157404672
benzyl spiro[2.5]octane-6-carboxylate
CID 66817825
2-(3-phenylmethoxycarbonylcyclobutyl)acetic acid
CID 170907534
benzyl 3-methoxycyclopentane-1-carboxylate
CID 175265399
4-(hydroxymethyl)cyclohexane-1-carbaldehyde
CID 523023
benzyl 4-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 123268049

Frequently Asked Questions

What is the IUPAC name of benzyl 4-formylcyclohexane-1-carboxylate;benzyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;dichloromethane?
The IUPAC name of benzyl 4-formylcyclohexane-1-carboxylate;benzyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;dichloromethane (CID 157283088) is benzyl 4-formylcyclohexane-1-carboxylate;benzyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;dichloromethane.
What is the SMILES notation for benzyl 4-formylcyclohexane-1-carboxylate;benzyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;dichloromethane?
The canonical SMILES for benzyl 4-formylcyclohexane-1-carboxylate;benzyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;dichloromethane is ClCCl.O=C(OCc1ccccc1)C1CCC(CO)CC1.O=CC1CCC(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-formylcyclohexane-1-carboxylate;benzyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;dichloromethane?
The InChIKey is AZXFVNJSFQAGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3.C15H18O3.CH2Cl2/c2*16-10-12-6-8-14(9-7-12)15(17)18-11-13-4-2-1-3-5-13;2-1-3/h1-5,12,14,16H,6-11H2;1-5,10,12,14H,6-9,11H2;1H2.
What are the key properties of benzyl 4-formylcyclohexane-1-carboxylate;benzyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;dichloromethane?
benzyl 4-formylcyclohexane-1-carboxylate;benzyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;dichloromethane has a molecular weight of 579.56 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-formylcyclohexane-1-carboxylate;benzyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;dichloromethane is sourced from PubChem (CID 157283088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).