ethene;4-ethylheptane;4-[4-(methoxymethyl)phenyl]-3-methylbenzonitrile

C27H39NO — CID 153404183

IUPACethene;4-ethylheptane;4-[4-(methoxymethyl)phenyl]-3-methylbenzonitrile
SMILESC=C.CCCC(CC)CCC.COCc1ccc(-c2ccc(C#N)cc2C)cc1
InChIInChI=1S/C16H15NO.C9H20.C2H4/c1-12-9-14(10-17)5-8-16(12)15-6-3-13(4-7-15)11-18-2;1-4-7-9(6-3)8-5-2;1-2/h3-9H,11H2,1-2H3;9H,4-8H2,1-3H3;1-2H2
InChIKeyQZXMWWJYADQBFJ-UHFFFAOYSA-N
MW393.62 g/mol
LogP8.10
Rot. Bonds8

About ethene;4-ethylheptane;4-[4-(methoxymethyl)phenyl]-3-methylbenzonitrile

ethene;4-ethylheptane;4-[4-(methoxymethyl)phenyl]-3-methylbenzonitrile (PubChem CID 153404183) has the molecular formula C27H39NO and a molecular weight of 393.62 g/mol. Its IUPAC name is ethene;4-ethylheptane;4-[4-(methoxymethyl)phenyl]-3-methylbenzonitrile.

Molecular Properties

Compound Nameethene;4-ethylheptane;4-[4-(methoxymethyl)phenyl]-3-methylbenzonitrile
PubChem CID153404183
Molecular FormulaC27H39NO
Molecular Weight393.62 g/mol
Exact Mass393.30
IUPAC Nameethene;4-ethylheptane;4-[4-(methoxymethyl)phenyl]-3-methylbenzonitrile
SMILESC=C.CCCC(CC)CCC.COCc1ccc(-c2ccc(C#N)cc2C)cc1
InChIInChI=1S/C16H15NO.C9H20.C2H4/c1-12-9-14(10-17)5-8-16(12)15-6-3-13(4-7-15)11-18-2;1-4-7-9(6-3)8-5-2;1-2/h3-9H,11H2,1-2H3;9H,4-8H2,1-3H3;1-2H2
InChIKeyQZXMWWJYADQBFJ-UHFFFAOYSA-N
XLogP8.10
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.62
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethene;4-ethylheptane;4-[4-(methoxymethyl)phenyl]-3-methylbenzonitrile?
The IUPAC name of ethene;4-ethylheptane;4-[4-(methoxymethyl)phenyl]-3-methylbenzonitrile (CID 153404183) is ethene;4-ethylheptane;4-[4-(methoxymethyl)phenyl]-3-methylbenzonitrile.
What is the SMILES notation for ethene;4-ethylheptane;4-[4-(methoxymethyl)phenyl]-3-methylbenzonitrile?
The canonical SMILES for ethene;4-ethylheptane;4-[4-(methoxymethyl)phenyl]-3-methylbenzonitrile is C=C.CCCC(CC)CCC.COCc1ccc(-c2ccc(C#N)cc2C)cc1.
What is the InChIKey of ethene;4-ethylheptane;4-[4-(methoxymethyl)phenyl]-3-methylbenzonitrile?
The InChIKey is QZXMWWJYADQBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO.C9H20.C2H4/c1-12-9-14(10-17)5-8-16(12)15-6-3-13(4-7-15)11-18-2;1-4-7-9(6-3)8-5-2;1-2/h3-9H,11H2,1-2H3;9H,4-8H2,1-3H3;1-2H2.
What are the key properties of ethene;4-ethylheptane;4-[4-(methoxymethyl)phenyl]-3-methylbenzonitrile?
ethene;4-ethylheptane;4-[4-(methoxymethyl)phenyl]-3-methylbenzonitrile has a molecular weight of 393.62 g/mol, XLogP of 8.10, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;4-ethylheptane;4-[4-(methoxymethyl)phenyl]-3-methylbenzonitrile is sourced from PubChem (CID 153404183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).