3-[4-(4-methylcyclohexa-1,3-dien-1-yl)phenyl]oxane

C18H22O — CID 143189162

IUPAC3-[4-(4-methylcyclohexa-1,3-dien-1-yl)phenyl]oxane
SMILESCC1=CC=C(c2ccc(C3CCCOC3)cc2)CC1
InChIInChI=1S/C18H22O/c1-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-3-2-12-19-13-18/h4,6,8-11,18H,2-3,5,7,12-13H2,1H3
InChIKeyNTAPSOFVKCMAAU-UHFFFAOYSA-N
MW254.37 g/mol
LogP4.70
Rot. Bonds2

About 3-[4-(4-methylcyclohexa-1,3-dien-1-yl)phenyl]oxane

3-[4-(4-methylcyclohexa-1,3-dien-1-yl)phenyl]oxane (PubChem CID 143189162) has the molecular formula C18H22O and a molecular weight of 254.37 g/mol. Its IUPAC name is 3-[4-(4-methylcyclohexa-1,3-dien-1-yl)phenyl]oxane.

Molecular Properties

Compound Name3-[4-(4-methylcyclohexa-1,3-dien-1-yl)phenyl]oxane
PubChem CID143189162
Molecular FormulaC18H22O
Molecular Weight254.37 g/mol
Exact Mass254.17
IUPAC Name3-[4-(4-methylcyclohexa-1,3-dien-1-yl)phenyl]oxane
SMILESCC1=CC=C(c2ccc(C3CCCOC3)cc2)CC1
InChIInChI=1S/C18H22O/c1-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-3-2-12-19-13-18/h4,6,8-11,18H,2-3,5,7,12-13H2,1H3
InChIKeyNTAPSOFVKCMAAU-UHFFFAOYSA-N
XLogP4.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylcyclohexa-1,3-dien-1-yl)phenyl]oxane?
The IUPAC name of 3-[4-(4-methylcyclohexa-1,3-dien-1-yl)phenyl]oxane (CID 143189162) is 3-[4-(4-methylcyclohexa-1,3-dien-1-yl)phenyl]oxane.
What is the SMILES notation for 3-[4-(4-methylcyclohexa-1,3-dien-1-yl)phenyl]oxane?
The canonical SMILES for 3-[4-(4-methylcyclohexa-1,3-dien-1-yl)phenyl]oxane is CC1=CC=C(c2ccc(C3CCCOC3)cc2)CC1.
What is the InChIKey of 3-[4-(4-methylcyclohexa-1,3-dien-1-yl)phenyl]oxane?
The InChIKey is NTAPSOFVKCMAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O/c1-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-3-2-12-19-13-18/h4,6,8-11,18H,2-3,5,7,12-13H2,1H3.
What are the key properties of 3-[4-(4-methylcyclohexa-1,3-dien-1-yl)phenyl]oxane?
3-[4-(4-methylcyclohexa-1,3-dien-1-yl)phenyl]oxane has a molecular weight of 254.37 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylcyclohexa-1,3-dien-1-yl)phenyl]oxane is sourced from PubChem (CID 143189162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).