ethane;1-methyl-4-(2-methylidenebut-3-enyl)benzene;1-methyl-4-[4-[(E)-prop-1-enyl]phenyl]benzene

C30H36 — CID 145217102

IUPACethane;1-methyl-4-(2-methylidenebut-3-enyl)benzene;1-methyl-4-[4-[(E)-prop-1-enyl]phenyl]benzene
SMILESC/C=C/c1ccc(-c2ccc(C)cc2)cc1.C=CC(=C)Cc1ccc(C)cc1.CC
InChIInChI=1S/C16H16.C12H14.C2H6/c1-3-4-14-7-11-16(12-8-14)15-9-5-13(2)6-10-15;1-4-10(2)9-12-7-5-11(3)6-8-12;1-2/h3-12H,1-2H3;4-8H,1-2,9H2,3H3;1-2H3/b4-3+;;
InChIKeyHTSIWNSZLFUMLO-CZEFNJPISA-N
MW396.62 g/mol
LogP9.00
Rot. Bonds5

About ethane;1-methyl-4-(2-methylidenebut-3-enyl)benzene;1-methyl-4-[4-[(E)-prop-1-enyl]phenyl]benzene

ethane;1-methyl-4-(2-methylidenebut-3-enyl)benzene;1-methyl-4-[4-[(E)-prop-1-enyl]phenyl]benzene (PubChem CID 145217102) has the molecular formula C30H36 and a molecular weight of 396.62 g/mol. Its IUPAC name is ethane;1-methyl-4-(2-methylidenebut-3-enyl)benzene;1-methyl-4-[4-[(E)-prop-1-enyl]phenyl]benzene.

Molecular Properties

Compound Nameethane;1-methyl-4-(2-methylidenebut-3-enyl)benzene;1-methyl-4-[4-[(E)-prop-1-enyl]phenyl]benzene
PubChem CID145217102
Molecular FormulaC30H36
Molecular Weight396.62 g/mol
Exact Mass396.28
IUPAC Nameethane;1-methyl-4-(2-methylidenebut-3-enyl)benzene;1-methyl-4-[4-[(E)-prop-1-enyl]phenyl]benzene
SMILESC/C=C/c1ccc(-c2ccc(C)cc2)cc1.C=CC(=C)Cc1ccc(C)cc1.CC
InChIInChI=1S/C16H16.C12H14.C2H6/c1-3-4-14-7-11-16(12-8-14)15-9-5-13(2)6-10-15;1-4-10(2)9-12-7-5-11(3)6-8-12;1-2/h3-12H,1-2H3;4-8H,1-2,9H2,3H3;1-2H3/b4-3+;;
InChIKeyHTSIWNSZLFUMLO-CZEFNJPISA-N
XLogP9.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-(2-methylidenebut-3-enyl)benzene;1-methyl-4-[4-[(E)-prop-1-enyl]phenyl]benzene?
The IUPAC name of ethane;1-methyl-4-(2-methylidenebut-3-enyl)benzene;1-methyl-4-[4-[(E)-prop-1-enyl]phenyl]benzene (CID 145217102) is ethane;1-methyl-4-(2-methylidenebut-3-enyl)benzene;1-methyl-4-[4-[(E)-prop-1-enyl]phenyl]benzene.
What is the SMILES notation for ethane;1-methyl-4-(2-methylidenebut-3-enyl)benzene;1-methyl-4-[4-[(E)-prop-1-enyl]phenyl]benzene?
The canonical SMILES for ethane;1-methyl-4-(2-methylidenebut-3-enyl)benzene;1-methyl-4-[4-[(E)-prop-1-enyl]phenyl]benzene is C/C=C/c1ccc(-c2ccc(C)cc2)cc1.C=CC(=C)Cc1ccc(C)cc1.CC.
What is the InChIKey of ethane;1-methyl-4-(2-methylidenebut-3-enyl)benzene;1-methyl-4-[4-[(E)-prop-1-enyl]phenyl]benzene?
The InChIKey is HTSIWNSZLFUMLO-CZEFNJPISA-N. The full InChI is InChI=1S/C16H16.C12H14.C2H6/c1-3-4-14-7-11-16(12-8-14)15-9-5-13(2)6-10-15;1-4-10(2)9-12-7-5-11(3)6-8-12;1-2/h3-12H,1-2H3;4-8H,1-2,9H2,3H3;1-2H3/b4-3+;;.
What are the key properties of ethane;1-methyl-4-(2-methylidenebut-3-enyl)benzene;1-methyl-4-[4-[(E)-prop-1-enyl]phenyl]benzene?
ethane;1-methyl-4-(2-methylidenebut-3-enyl)benzene;1-methyl-4-[4-[(E)-prop-1-enyl]phenyl]benzene has a molecular weight of 396.62 g/mol, XLogP of 9.00, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4-(2-methylidenebut-3-enyl)benzene;1-methyl-4-[4-[(E)-prop-1-enyl]phenyl]benzene is sourced from PubChem (CID 145217102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).