(5-ethoxy-2,2-dimethyl-5-propoxycyclohexyl)benzene

C19H30O2 — CID 90277407

IUPAC(5-ethoxy-2,2-dimethyl-5-propoxycyclohexyl)benzene
SMILESCCCOC1(OCC)CCC(C)(C)C(c2ccccc2)C1
InChIInChI=1S/C19H30O2/c1-5-14-21-19(20-6-2)13-12-18(3,4)17(15-19)16-10-8-7-9-11-16/h7-11,17H,5-6,12-15H2,1-4H3
InChIKeyHXQMXULGBMNBKQ-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.14
Rot. Bonds6

About (5-ethoxy-2,2-dimethyl-5-propoxycyclohexyl)benzene

(5-ethoxy-2,2-dimethyl-5-propoxycyclohexyl)benzene (PubChem CID 90277407) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is (5-ethoxy-2,2-dimethyl-5-propoxycyclohexyl)benzene.

Molecular Properties

Compound Name(5-ethoxy-2,2-dimethyl-5-propoxycyclohexyl)benzene
PubChem CID90277407
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name(5-ethoxy-2,2-dimethyl-5-propoxycyclohexyl)benzene
SMILESCCCOC1(OCC)CCC(C)(C)C(c2ccccc2)C1
InChIInChI=1S/C19H30O2/c1-5-14-21-19(20-6-2)13-12-18(3,4)17(15-19)16-10-8-7-9-11-16/h7-11,17H,5-6,12-15H2,1-4H3
InChIKeyHXQMXULGBMNBKQ-UHFFFAOYSA-N
XLogP5.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-ethoxy-2,2-dimethyl-5-propoxycyclohexyl)benzene?
The IUPAC name of (5-ethoxy-2,2-dimethyl-5-propoxycyclohexyl)benzene (CID 90277407) is (5-ethoxy-2,2-dimethyl-5-propoxycyclohexyl)benzene.
What is the SMILES notation for (5-ethoxy-2,2-dimethyl-5-propoxycyclohexyl)benzene?
The canonical SMILES for (5-ethoxy-2,2-dimethyl-5-propoxycyclohexyl)benzene is CCCOC1(OCC)CCC(C)(C)C(c2ccccc2)C1.
What is the InChIKey of (5-ethoxy-2,2-dimethyl-5-propoxycyclohexyl)benzene?
The InChIKey is HXQMXULGBMNBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-5-14-21-19(20-6-2)13-12-18(3,4)17(15-19)16-10-8-7-9-11-16/h7-11,17H,5-6,12-15H2,1-4H3.
What are the key properties of (5-ethoxy-2,2-dimethyl-5-propoxycyclohexyl)benzene?
(5-ethoxy-2,2-dimethyl-5-propoxycyclohexyl)benzene has a molecular weight of 290.45 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxy-2,2-dimethyl-5-propoxycyclohexyl)benzene is sourced from PubChem (CID 90277407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).