2-[(E)-2-[4-(5-methylheptan-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]-1,3-dioxolane;propane

C22H38O2 — CID 142281650

IUPAC2-[(E)-2-[4-(5-methylheptan-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]-1,3-dioxolane;propane
SMILESCCC.CCC(C)CCC(C)C1=CC=C(/C=C/C2OCCO2)CC1
InChIInChI=1S/C19H30O2.C3H8/c1-4-15(2)5-6-16(3)18-10-7-17(8-11-18)9-12-19-20-13-14-21-19;1-3-2/h7,9-10,12,15-16,19H,4-6,8,11,13-14H2,1-3H3;3H2,1-2H3/b12-9+;
InChIKeyXJKXKJANMFBXTH-NBYYMMLRSA-N
MW334.54 g/mol
LogP6.44
Rot. Bonds7

About 2-[(E)-2-[4-(5-methylheptan-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]-1,3-dioxolane;propane

2-[(E)-2-[4-(5-methylheptan-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]-1,3-dioxolane;propane (PubChem CID 142281650) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is 2-[(E)-2-[4-(5-methylheptan-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]-1,3-dioxolane;propane.

Molecular Properties

Compound Name2-[(E)-2-[4-(5-methylheptan-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]-1,3-dioxolane;propane
PubChem CID142281650
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name2-[(E)-2-[4-(5-methylheptan-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]-1,3-dioxolane;propane
SMILESCCC.CCC(C)CCC(C)C1=CC=C(/C=C/C2OCCO2)CC1
InChIInChI=1S/C19H30O2.C3H8/c1-4-15(2)5-6-16(3)18-10-7-17(8-11-18)9-12-19-20-13-14-21-19;1-3-2/h7,9-10,12,15-16,19H,4-6,8,11,13-14H2,1-3H3;3H2,1-2H3/b12-9+;
InChIKeyXJKXKJANMFBXTH-NBYYMMLRSA-N
XLogP6.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-(5-methylheptan-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]-1,3-dioxolane;propane?
The IUPAC name of 2-[(E)-2-[4-(5-methylheptan-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]-1,3-dioxolane;propane (CID 142281650) is 2-[(E)-2-[4-(5-methylheptan-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]-1,3-dioxolane;propane.
What is the SMILES notation for 2-[(E)-2-[4-(5-methylheptan-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]-1,3-dioxolane;propane?
The canonical SMILES for 2-[(E)-2-[4-(5-methylheptan-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]-1,3-dioxolane;propane is CCC.CCC(C)CCC(C)C1=CC=C(/C=C/C2OCCO2)CC1.
What is the InChIKey of 2-[(E)-2-[4-(5-methylheptan-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]-1,3-dioxolane;propane?
The InChIKey is XJKXKJANMFBXTH-NBYYMMLRSA-N. The full InChI is InChI=1S/C19H30O2.C3H8/c1-4-15(2)5-6-16(3)18-10-7-17(8-11-18)9-12-19-20-13-14-21-19;1-3-2/h7,9-10,12,15-16,19H,4-6,8,11,13-14H2,1-3H3;3H2,1-2H3/b12-9+;.
What are the key properties of 2-[(E)-2-[4-(5-methylheptan-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]-1,3-dioxolane;propane?
2-[(E)-2-[4-(5-methylheptan-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]-1,3-dioxolane;propane has a molecular weight of 334.54 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-(5-methylheptan-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]-1,3-dioxolane;propane is sourced from PubChem (CID 142281650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).