2-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl]cycloheptan-1-ol;ethane

C18H36O3 — CID 90816859

IUPAC2-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl]cycloheptan-1-ol;ethane
SMILESCC.CCC1(CC)OCC(CCC2CCCCCC2O)O1
InChIInChI=1S/C16H30O3.C2H6/c1-3-16(4-2)18-12-14(19-16)11-10-13-8-6-5-7-9-15(13)17;1-2/h13-15,17H,3-12H2,1-2H3;1-2H3
InChIKeyBAXIFZGYBHEOBI-UHFFFAOYSA-N
MW300.48 g/mol
LogP4.67
Rot. Bonds5

About 2-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl]cycloheptan-1-ol;ethane

2-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl]cycloheptan-1-ol;ethane (PubChem CID 90816859) has the molecular formula C18H36O3 and a molecular weight of 300.48 g/mol. Its IUPAC name is 2-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl]cycloheptan-1-ol;ethane.

Molecular Properties

Compound Name2-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl]cycloheptan-1-ol;ethane
PubChem CID90816859
Molecular FormulaC18H36O3
Molecular Weight300.48 g/mol
Exact Mass300.27
IUPAC Name2-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl]cycloheptan-1-ol;ethane
SMILESCC.CCC1(CC)OCC(CCC2CCCCCC2O)O1
InChIInChI=1S/C16H30O3.C2H6/c1-3-16(4-2)18-12-14(19-16)11-10-13-8-6-5-7-9-15(13)17;1-2/h13-15,17H,3-12H2,1-2H3;1-2H3
InChIKeyBAXIFZGYBHEOBI-UHFFFAOYSA-N
XLogP4.67
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.48
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-2-propylcyclohexan-1-ol
CID 144627240
(4S)-2,2-diethyl-4-(2-methoxyethyl)-1,3-dioxolane
CID 131860944
(4S)-4-[(E)-3-bromobut-2-enyl]-2,2-diethyl-1,3-dioxolane
CID 11807504
S-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl] ethanethioate
CID 87982834
(2,2-diethyl-1,3-dioxolan-4-yl)methanamine
CID 23170380
ethane;2-ethylcyclopentan-1-ol
CID 144624771
cis-(1R,2S)-2-(oxiran-2-ylmethyl)cycloheptan-1-ol
CID 165444335
N-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl]pentan-1-amine
CID 170573008
trans-(1R,2S)-2-hexylcyclopentan-1-ol
CID 10797255
cis-(1S,2S)-2-hexylcyclopentan-1-ol
CID 10654739
(2S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-3-en-2-ol
CID 10867343
cis-(1R,2S)-2-(2-hydroxyethyl)cyclohexan-1-ol
CID 71357650

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl]cycloheptan-1-ol;ethane?
The IUPAC name of 2-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl]cycloheptan-1-ol;ethane (CID 90816859) is 2-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl]cycloheptan-1-ol;ethane.
What is the SMILES notation for 2-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl]cycloheptan-1-ol;ethane?
The canonical SMILES for 2-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl]cycloheptan-1-ol;ethane is CC.CCC1(CC)OCC(CCC2CCCCCC2O)O1.
What is the InChIKey of 2-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl]cycloheptan-1-ol;ethane?
The InChIKey is BAXIFZGYBHEOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3.C2H6/c1-3-16(4-2)18-12-14(19-16)11-10-13-8-6-5-7-9-15(13)17;1-2/h13-15,17H,3-12H2,1-2H3;1-2H3.
What are the key properties of 2-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl]cycloheptan-1-ol;ethane?
2-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl]cycloheptan-1-ol;ethane has a molecular weight of 300.48 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl]cycloheptan-1-ol;ethane is sourced from PubChem (CID 90816859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).