4-(2,6-dimethoxycyclohexa-1,5-dien-1-yl)-3-ethyl-1,1-dimethylcycloheptane

C19H32O2 — CID 91329966

IUPAC4-(2,6-dimethoxycyclohexa-1,5-dien-1-yl)-3-ethyl-1,1-dimethylcycloheptane
SMILESCCC1CC(C)(C)CCCC1C1=C(OC)CCC=C1OC
InChIInChI=1S/C19H32O2/c1-6-14-13-19(2,3)12-8-9-15(14)18-16(20-4)10-7-11-17(18)21-5/h10,14-15H,6-9,11-13H2,1-5H3
InChIKeyKVJFMGKFSNVIGC-UHFFFAOYSA-N
MW292.46 g/mol
LogP5.45
Rot. Bonds4

About 4-(2,6-dimethoxycyclohexa-1,5-dien-1-yl)-3-ethyl-1,1-dimethylcycloheptane

4-(2,6-dimethoxycyclohexa-1,5-dien-1-yl)-3-ethyl-1,1-dimethylcycloheptane (PubChem CID 91329966) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is 4-(2,6-dimethoxycyclohexa-1,5-dien-1-yl)-3-ethyl-1,1-dimethylcycloheptane.

Molecular Properties

Compound Name4-(2,6-dimethoxycyclohexa-1,5-dien-1-yl)-3-ethyl-1,1-dimethylcycloheptane
PubChem CID91329966
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name4-(2,6-dimethoxycyclohexa-1,5-dien-1-yl)-3-ethyl-1,1-dimethylcycloheptane
SMILESCCC1CC(C)(C)CCCC1C1=C(OC)CCC=C1OC
InChIInChI=1S/C19H32O2/c1-6-14-13-19(2,3)12-8-9-15(14)18-16(20-4)10-7-11-17(18)21-5/h10,14-15H,6-9,11-13H2,1-5H3
InChIKeyKVJFMGKFSNVIGC-UHFFFAOYSA-N
XLogP5.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethoxycyclohexa-1,5-dien-1-yl)-3-ethyl-1,1-dimethylcycloheptane?
The IUPAC name of 4-(2,6-dimethoxycyclohexa-1,5-dien-1-yl)-3-ethyl-1,1-dimethylcycloheptane (CID 91329966) is 4-(2,6-dimethoxycyclohexa-1,5-dien-1-yl)-3-ethyl-1,1-dimethylcycloheptane.
What is the SMILES notation for 4-(2,6-dimethoxycyclohexa-1,5-dien-1-yl)-3-ethyl-1,1-dimethylcycloheptane?
The canonical SMILES for 4-(2,6-dimethoxycyclohexa-1,5-dien-1-yl)-3-ethyl-1,1-dimethylcycloheptane is CCC1CC(C)(C)CCCC1C1=C(OC)CCC=C1OC.
What is the InChIKey of 4-(2,6-dimethoxycyclohexa-1,5-dien-1-yl)-3-ethyl-1,1-dimethylcycloheptane?
The InChIKey is KVJFMGKFSNVIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2/c1-6-14-13-19(2,3)12-8-9-15(14)18-16(20-4)10-7-11-17(18)21-5/h10,14-15H,6-9,11-13H2,1-5H3.
What are the key properties of 4-(2,6-dimethoxycyclohexa-1,5-dien-1-yl)-3-ethyl-1,1-dimethylcycloheptane?
4-(2,6-dimethoxycyclohexa-1,5-dien-1-yl)-3-ethyl-1,1-dimethylcycloheptane has a molecular weight of 292.46 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethoxycyclohexa-1,5-dien-1-yl)-3-ethyl-1,1-dimethylcycloheptane is sourced from PubChem (CID 91329966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).