chloromethyl 3-methoxycyclohexane-1-carboxylate

C9H15ClO3 — CID 88996258

IUPACchloromethyl 3-methoxycyclohexane-1-carboxylate
SMILESCOC1CCCC(C(=O)OCCl)C1
InChIInChI=1S/C9H15ClO3/c1-12-8-4-2-3-7(5-8)9(11)13-6-10/h7-8H,2-6H2,1H3
InChIKeyZTUILWMNPFKKNU-UHFFFAOYSA-N
MW206.67 g/mol
LogP1.93
Rot. Bonds3

About chloromethyl 3-methoxycyclohexane-1-carboxylate

chloromethyl 3-methoxycyclohexane-1-carboxylate (PubChem CID 88996258) has the molecular formula C9H15ClO3 and a molecular weight of 206.67 g/mol. Its IUPAC name is chloromethyl 3-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namechloromethyl 3-methoxycyclohexane-1-carboxylate
PubChem CID88996258
Molecular FormulaC9H15ClO3
Molecular Weight206.67 g/mol
Exact Mass206.07
IUPAC Namechloromethyl 3-methoxycyclohexane-1-carboxylate
SMILESCOC1CCCC(C(=O)OCCl)C1
InChIInChI=1S/C9H15ClO3/c1-12-8-4-2-3-7(5-8)9(11)13-6-10/h7-8H,2-6H2,1H3
InChIKeyZTUILWMNPFKKNU-UHFFFAOYSA-N
XLogP1.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.67
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methoxycyclohexane-1-carboxylate
CID 22933793
cis-[(1R,3R)-3-methoxycyclohexanecarbonyl] (1S,3R)-3-methoxycyclohexane-1-carboxylate
CID 125113199
cis-(1S,3R)-3-methoxycyclohexane-1-carboxylic acid
CID 853156
ethyl (3R)-1-(3-methoxycyclohexyl)piperidine-3-carboxylate
CID 113331181
1-(3-methoxycyclohexyl)ethenamine
CID 145478240
1-(3-methoxycyclohexyl)prop-2-en-1-one
CID 89089169
1-(chloromethoxy)-3-methoxycyclohexane
CID 79529091
1-O-ethyl 3-O-methyl cyclohexane-1,3-dicarboxylate
CID 66983859
ethyl 3-(trifluoromethoxy)cyclohexane-1-carboxylate
CID 137347095
cis-methyl (1R,3S)-3-(methoxymethoxy)cyclohexane-1-carboxylate
CID 69240437
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
benzyl 3-methoxycyclopentane-1-carboxylate
CID 175265399

Frequently Asked Questions

What is the IUPAC name of chloromethyl 3-methoxycyclohexane-1-carboxylate?
The IUPAC name of chloromethyl 3-methoxycyclohexane-1-carboxylate (CID 88996258) is chloromethyl 3-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for chloromethyl 3-methoxycyclohexane-1-carboxylate?
The canonical SMILES for chloromethyl 3-methoxycyclohexane-1-carboxylate is COC1CCCC(C(=O)OCCl)C1.
What is the InChIKey of chloromethyl 3-methoxycyclohexane-1-carboxylate?
The InChIKey is ZTUILWMNPFKKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO3/c1-12-8-4-2-3-7(5-8)9(11)13-6-10/h7-8H,2-6H2,1H3.
What are the key properties of chloromethyl 3-methoxycyclohexane-1-carboxylate?
chloromethyl 3-methoxycyclohexane-1-carboxylate has a molecular weight of 206.67 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 3-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 88996258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).