methyl 4-[4-(3-hydroxypropyl)cyclohexyl]cyclohexane-1-carboxylate

C17H30O3 — CID 18979612

IUPACmethyl 4-[4-(3-hydroxypropyl)cyclohexyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C2CCC(CCCO)CC2)CC1
InChIInChI=1S/C17H30O3/c1-20-17(19)16-10-8-15(9-11-16)14-6-4-13(5-7-14)3-2-12-18/h13-16,18H,2-12H2,1H3
InChIKeyBUSUDDQYTFHQNE-UHFFFAOYSA-N
MW282.42 g/mol
LogP3.54
Rot. Bonds5

About methyl 4-[4-(3-hydroxypropyl)cyclohexyl]cyclohexane-1-carboxylate

methyl 4-[4-(3-hydroxypropyl)cyclohexyl]cyclohexane-1-carboxylate (PubChem CID 18979612) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is methyl 4-[4-(3-hydroxypropyl)cyclohexyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(3-hydroxypropyl)cyclohexyl]cyclohexane-1-carboxylate
PubChem CID18979612
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Namemethyl 4-[4-(3-hydroxypropyl)cyclohexyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C2CCC(CCCO)CC2)CC1
InChIInChI=1S/C17H30O3/c1-20-17(19)16-10-8-15(9-11-16)14-6-4-13(5-7-14)3-2-12-18/h13-16,18H,2-12H2,1H3
InChIKeyBUSUDDQYTFHQNE-UHFFFAOYSA-N
XLogP3.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(3-hydroxypropyl)cyclohexyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[4-(3-hydroxypropyl)cyclohexyl]cyclohexane-1-carboxylate (CID 18979612) is methyl 4-[4-(3-hydroxypropyl)cyclohexyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-(3-hydroxypropyl)cyclohexyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[4-(3-hydroxypropyl)cyclohexyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(C2CCC(CCCO)CC2)CC1.
What is the InChIKey of methyl 4-[4-(3-hydroxypropyl)cyclohexyl]cyclohexane-1-carboxylate?
The InChIKey is BUSUDDQYTFHQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-20-17(19)16-10-8-15(9-11-16)14-6-4-13(5-7-14)3-2-12-18/h13-16,18H,2-12H2,1H3.
What are the key properties of methyl 4-[4-(3-hydroxypropyl)cyclohexyl]cyclohexane-1-carboxylate?
methyl 4-[4-(3-hydroxypropyl)cyclohexyl]cyclohexane-1-carboxylate has a molecular weight of 282.42 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3-hydroxypropyl)cyclohexyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 18979612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).