ethane;1-methyl-3-[(Z)-3-methylbut-1-enyl]-5-propan-2-yloxybenzene

C17H28O — CID 142213389

IUPACethane;1-methyl-3-[(Z)-3-methylbut-1-enyl]-5-propan-2-yloxybenzene
SMILESCC.Cc1cc(/C=C\C(C)C)cc(OC(C)C)c1
InChIInChI=1S/C15H22O.C2H6/c1-11(2)6-7-14-8-13(5)9-15(10-14)16-12(3)4;1-2/h6-12H,1-5H3;1-2H3/b7-6-;
InChIKeyXLJNMTLVKPVUHF-NAFXZHHSSA-N
MW248.41 g/mol
LogP5.48
Rot. Bonds4

About ethane;1-methyl-3-[(Z)-3-methylbut-1-enyl]-5-propan-2-yloxybenzene

ethane;1-methyl-3-[(Z)-3-methylbut-1-enyl]-5-propan-2-yloxybenzene (PubChem CID 142213389) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is ethane;1-methyl-3-[(Z)-3-methylbut-1-enyl]-5-propan-2-yloxybenzene.

Molecular Properties

Compound Nameethane;1-methyl-3-[(Z)-3-methylbut-1-enyl]-5-propan-2-yloxybenzene
PubChem CID142213389
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Nameethane;1-methyl-3-[(Z)-3-methylbut-1-enyl]-5-propan-2-yloxybenzene
SMILESCC.Cc1cc(/C=C\C(C)C)cc(OC(C)C)c1
InChIInChI=1S/C15H22O.C2H6/c1-11(2)6-7-14-8-13(5)9-15(10-14)16-12(3)4;1-2/h6-12H,1-5H3;1-2H3/b7-6-;
InChIKeyXLJNMTLVKPVUHF-NAFXZHHSSA-N
XLogP5.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.41
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-3-[(Z)-3-methylbut-1-enyl]-5-propan-2-yloxybenzene?
The IUPAC name of ethane;1-methyl-3-[(Z)-3-methylbut-1-enyl]-5-propan-2-yloxybenzene (CID 142213389) is ethane;1-methyl-3-[(Z)-3-methylbut-1-enyl]-5-propan-2-yloxybenzene.
What is the SMILES notation for ethane;1-methyl-3-[(Z)-3-methylbut-1-enyl]-5-propan-2-yloxybenzene?
The canonical SMILES for ethane;1-methyl-3-[(Z)-3-methylbut-1-enyl]-5-propan-2-yloxybenzene is CC.Cc1cc(/C=C\C(C)C)cc(OC(C)C)c1.
What is the InChIKey of ethane;1-methyl-3-[(Z)-3-methylbut-1-enyl]-5-propan-2-yloxybenzene?
The InChIKey is XLJNMTLVKPVUHF-NAFXZHHSSA-N. The full InChI is InChI=1S/C15H22O.C2H6/c1-11(2)6-7-14-8-13(5)9-15(10-14)16-12(3)4;1-2/h6-12H,1-5H3;1-2H3/b7-6-;.
What are the key properties of ethane;1-methyl-3-[(Z)-3-methylbut-1-enyl]-5-propan-2-yloxybenzene?
ethane;1-methyl-3-[(Z)-3-methylbut-1-enyl]-5-propan-2-yloxybenzene has a molecular weight of 248.41 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-3-[(Z)-3-methylbut-1-enyl]-5-propan-2-yloxybenzene is sourced from PubChem (CID 142213389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).