ethyl 1-[hydroxy-(4-methoxycyclohexyl)methyl]-4-methoxycyclohexane-1-carboxylate

C18H32O5 — CID 68626423

IUPACethyl 1-[hydroxy-(4-methoxycyclohexyl)methyl]-4-methoxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C(O)C2CCC(OC)CC2)CCC(OC)CC1
InChIInChI=1S/C18H32O5/c1-4-23-17(20)18(11-9-15(22-3)10-12-18)16(19)13-5-7-14(21-2)8-6-13/h13-16,19H,4-12H2,1-3H3
InChIKeyDKHTZTKIRPXBLF-UHFFFAOYSA-N
MW328.45 g/mol
LogP2.69
Rot. Bonds6

About ethyl 1-[hydroxy-(4-methoxycyclohexyl)methyl]-4-methoxycyclohexane-1-carboxylate

ethyl 1-[hydroxy-(4-methoxycyclohexyl)methyl]-4-methoxycyclohexane-1-carboxylate (PubChem CID 68626423) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is ethyl 1-[hydroxy-(4-methoxycyclohexyl)methyl]-4-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[hydroxy-(4-methoxycyclohexyl)methyl]-4-methoxycyclohexane-1-carboxylate
PubChem CID68626423
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Nameethyl 1-[hydroxy-(4-methoxycyclohexyl)methyl]-4-methoxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C(O)C2CCC(OC)CC2)CCC(OC)CC1
InChIInChI=1S/C18H32O5/c1-4-23-17(20)18(11-9-15(22-3)10-12-18)16(19)13-5-7-14(21-2)8-6-13/h13-16,19H,4-12H2,1-3H3
InChIKeyDKHTZTKIRPXBLF-UHFFFAOYSA-N
XLogP2.69
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;ethyl 1-hydroxy-4-methoxycyclohexane-1-carboxylate
CID 143528155
diethyl 2-(4-methoxycyclohexyl)propanedioate
CID 166470124
ethyl 1-[(R)-cyano(hydroxy)methyl]cyclopropane-1-carboxylate
CID 125471384
ethyl 1-[(S)-cyano(hydroxy)methyl]cyclopropane-1-carboxylate
CID 125471388
ethyl 1-acetyloxy-4-propan-2-yloxycyclohexane-1-carboxylate
CID 19700044
ethyl 1-(3-ethoxy-1-hydroxy-3-oxopropyl)cyclobutane-1-carboxylate
CID 102449614
ethyl 3-[(2R)-3-methylbutan-2-yl]oxy-1-(1-nitrosoethyl)cyclopentane-1-carboxylate
CID 163479316
ethyl 2-[4-methoxy-1-(propylamino)cyclohexyl]acetate
CID 113414624
1-cyclopropylethyl ethyl carbonate
CID 173016533
(1-amino-4-methoxycyclohexyl)methylcarbamic acid
CID 138598418
diethyl 2-propan-2-ylcyclopentane-1,1-dicarboxylate
CID 15550872
ethyl 8-methoxy-2,4-dioxo-1-azaspiro[4.5]decane-3-carboxylate
CID 123163602

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[hydroxy-(4-methoxycyclohexyl)methyl]-4-methoxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[hydroxy-(4-methoxycyclohexyl)methyl]-4-methoxycyclohexane-1-carboxylate (CID 68626423) is ethyl 1-[hydroxy-(4-methoxycyclohexyl)methyl]-4-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[hydroxy-(4-methoxycyclohexyl)methyl]-4-methoxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[hydroxy-(4-methoxycyclohexyl)methyl]-4-methoxycyclohexane-1-carboxylate is CCOC(=O)C1(C(O)C2CCC(OC)CC2)CCC(OC)CC1.
What is the InChIKey of ethyl 1-[hydroxy-(4-methoxycyclohexyl)methyl]-4-methoxycyclohexane-1-carboxylate?
The InChIKey is DKHTZTKIRPXBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O5/c1-4-23-17(20)18(11-9-15(22-3)10-12-18)16(19)13-5-7-14(21-2)8-6-13/h13-16,19H,4-12H2,1-3H3.
What are the key properties of ethyl 1-[hydroxy-(4-methoxycyclohexyl)methyl]-4-methoxycyclohexane-1-carboxylate?
ethyl 1-[hydroxy-(4-methoxycyclohexyl)methyl]-4-methoxycyclohexane-1-carboxylate has a molecular weight of 328.45 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[hydroxy-(4-methoxycyclohexyl)methyl]-4-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 68626423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).