bis[4-(hydroxymethyl)-1-methoxycyclohexyl]methanone

C17H30O5 — CID 174821338

IUPACbis[4-(hydroxymethyl)-1-methoxycyclohexyl]methanone
SMILESCOC1(C(=O)C2(OC)CCC(CO)CC2)CCC(CO)CC1
InChIInChI=1S/C17H30O5/c1-21-16(7-3-13(11-18)4-8-16)15(20)17(22-2)9-5-14(12-19)6-10-17/h13-14,18-19H,3-12H2,1-2H3
InChIKeyMFRWUCCRCCXPAQ-UHFFFAOYSA-N
MW314.42 g/mol
LogP1.69
Rot. Bonds6

About bis[4-(hydroxymethyl)-1-methoxycyclohexyl]methanone

bis[4-(hydroxymethyl)-1-methoxycyclohexyl]methanone (PubChem CID 174821338) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is bis[4-(hydroxymethyl)-1-methoxycyclohexyl]methanone.

Molecular Properties

Compound Namebis[4-(hydroxymethyl)-1-methoxycyclohexyl]methanone
PubChem CID174821338
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Namebis[4-(hydroxymethyl)-1-methoxycyclohexyl]methanone
SMILESCOC1(C(=O)C2(OC)CCC(CO)CC2)CCC(CO)CC1
InChIInChI=1S/C17H30O5/c1-21-16(7-3-13(11-18)4-8-16)15(20)17(22-2)9-5-14(12-19)6-10-17/h13-14,18-19H,3-12H2,1-2H3
InChIKeyMFRWUCCRCCXPAQ-UHFFFAOYSA-N
XLogP1.69
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 118218363
CID 118218363
CID 118221215
CID 118221215
CID 140535476
CID 140535476
CID 103450640
CID 103450640
CID 103450645
CID 103450645
CID 103450655
CID 103450655
CID 103450657
CID 103450657
CID 103450688
CID 103450688
CID 103450714
CID 103450714
CID 103450723
CID 103450723
CID 103450763
CID 103450763
CID 103450897
CID 103450897

Frequently Asked Questions

What is the IUPAC name of bis[4-(hydroxymethyl)-1-methoxycyclohexyl]methanone?
The IUPAC name of bis[4-(hydroxymethyl)-1-methoxycyclohexyl]methanone (CID 174821338) is bis[4-(hydroxymethyl)-1-methoxycyclohexyl]methanone.
What is the SMILES notation for bis[4-(hydroxymethyl)-1-methoxycyclohexyl]methanone?
The canonical SMILES for bis[4-(hydroxymethyl)-1-methoxycyclohexyl]methanone is COC1(C(=O)C2(OC)CCC(CO)CC2)CCC(CO)CC1.
What is the InChIKey of bis[4-(hydroxymethyl)-1-methoxycyclohexyl]methanone?
The InChIKey is MFRWUCCRCCXPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O5/c1-21-16(7-3-13(11-18)4-8-16)15(20)17(22-2)9-5-14(12-19)6-10-17/h13-14,18-19H,3-12H2,1-2H3.
What are the key properties of bis[4-(hydroxymethyl)-1-methoxycyclohexyl]methanone?
bis[4-(hydroxymethyl)-1-methoxycyclohexyl]methanone has a molecular weight of 314.42 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(hydroxymethyl)-1-methoxycyclohexyl]methanone is sourced from PubChem (CID 174821338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).