1-(1-ethoxy-4,4-dimethylcyclohexyl)-4-(oxolan-2-yl)butan-1-one

C18H32O3 — CID 116750015

IUPAC1-(1-ethoxy-4,4-dimethylcyclohexyl)-4-(oxolan-2-yl)butan-1-one
SMILESCCOC1(C(=O)CCCC2CCCO2)CCC(C)(C)CC1
InChIInChI=1S/C18H32O3/c1-4-21-18(12-10-17(2,3)11-13-18)16(19)9-5-7-15-8-6-14-20-15/h15H,4-14H2,1-3H3
InChIKeyVWYNSJBGOLYFGR-UHFFFAOYSA-N
MW296.45 g/mol
LogP4.28
Rot. Bonds7

About 1-(1-ethoxy-4,4-dimethylcyclohexyl)-4-(oxolan-2-yl)butan-1-one

1-(1-ethoxy-4,4-dimethylcyclohexyl)-4-(oxolan-2-yl)butan-1-one (PubChem CID 116750015) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is 1-(1-ethoxy-4,4-dimethylcyclohexyl)-4-(oxolan-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(1-ethoxy-4,4-dimethylcyclohexyl)-4-(oxolan-2-yl)butan-1-one
PubChem CID116750015
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name1-(1-ethoxy-4,4-dimethylcyclohexyl)-4-(oxolan-2-yl)butan-1-one
SMILESCCOC1(C(=O)CCCC2CCCO2)CCC(C)(C)CC1
InChIInChI=1S/C18H32O3/c1-4-21-18(12-10-17(2,3)11-13-18)16(19)9-5-7-15-8-6-14-20-15/h15H,4-14H2,1-3H3
InChIKeyVWYNSJBGOLYFGR-UHFFFAOYSA-N
XLogP4.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-ethoxycycloheptyl)-3-(oxolan-2-yl)propan-1-one
CID 116750803
1-(4-methylpiperidin-4-yl)-4-(oxolan-2-yl)butan-1-one
CID 116567709
1-(1-ethoxy-4,4-dimethylcyclohexyl)-5-methylhexan-1-one
CID 116750123
4,4-dimethyl-1-[3-(oxolan-2-yl)propyl]cycloheptan-1-ol
CID 65167036
ethyl 5-(oxolan-2-yl)pentanoate
CID 121220970
1-(oxolan-2-yl)undecan-4-one
CID 114976697
1-(1-ethoxy-4,4-dimethylcyclohexyl)-3-(oxolan-2-yl)propan-1-amine
CID 116768621
1-(4-ethoxyoxan-4-yl)-4-methoxybutan-1-one
CID 114854416
1-(1-ethoxy-4,4-dimethylcyclohexyl)but-3-yn-1-one
CID 116750085
5-(oxolan-2-yl)-1-(oxolan-3-yl)pentan-2-one
CID 103986354
propyl 4-(oxan-2-yl)butanoate
CID 142409064
5-(oxolan-2-yl)pentanamide
CID 67128385

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxy-4,4-dimethylcyclohexyl)-4-(oxolan-2-yl)butan-1-one?
The IUPAC name of 1-(1-ethoxy-4,4-dimethylcyclohexyl)-4-(oxolan-2-yl)butan-1-one (CID 116750015) is 1-(1-ethoxy-4,4-dimethylcyclohexyl)-4-(oxolan-2-yl)butan-1-one.
What is the SMILES notation for 1-(1-ethoxy-4,4-dimethylcyclohexyl)-4-(oxolan-2-yl)butan-1-one?
The canonical SMILES for 1-(1-ethoxy-4,4-dimethylcyclohexyl)-4-(oxolan-2-yl)butan-1-one is CCOC1(C(=O)CCCC2CCCO2)CCC(C)(C)CC1.
What is the InChIKey of 1-(1-ethoxy-4,4-dimethylcyclohexyl)-4-(oxolan-2-yl)butan-1-one?
The InChIKey is VWYNSJBGOLYFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3/c1-4-21-18(12-10-17(2,3)11-13-18)16(19)9-5-7-15-8-6-14-20-15/h15H,4-14H2,1-3H3.
What are the key properties of 1-(1-ethoxy-4,4-dimethylcyclohexyl)-4-(oxolan-2-yl)butan-1-one?
1-(1-ethoxy-4,4-dimethylcyclohexyl)-4-(oxolan-2-yl)butan-1-one has a molecular weight of 296.45 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxy-4,4-dimethylcyclohexyl)-4-(oxolan-2-yl)butan-1-one is sourced from PubChem (CID 116750015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).