ethane;4-[(3E,5Z)-hepta-3,5-dien-3-yl]-2-methoxy-1-methylbenzene

C19H32O — CID 142152626

IUPACethane;4-[(3E,5Z)-hepta-3,5-dien-3-yl]-2-methoxy-1-methylbenzene
SMILESC/C=C\C=C(/CC)c1ccc(C)c(OC)c1.CC.CC
InChIInChI=1S/C15H20O.2C2H6/c1-5-7-8-13(6-2)14-10-9-12(3)15(11-14)16-4;2*1-2/h5,7-11H,6H2,1-4H3;2*1-2H3/b7-5-,13-8+;;
InChIKeyJTVLHEXIZUQQEP-NIUGQBCSSA-N
MW276.46 g/mol
LogP6.43
Rot. Bonds4

About ethane;4-[(3E,5Z)-hepta-3,5-dien-3-yl]-2-methoxy-1-methylbenzene

ethane;4-[(3E,5Z)-hepta-3,5-dien-3-yl]-2-methoxy-1-methylbenzene (PubChem CID 142152626) has the molecular formula C19H32O and a molecular weight of 276.46 g/mol. Its IUPAC name is ethane;4-[(3E,5Z)-hepta-3,5-dien-3-yl]-2-methoxy-1-methylbenzene.

Molecular Properties

Compound Nameethane;4-[(3E,5Z)-hepta-3,5-dien-3-yl]-2-methoxy-1-methylbenzene
PubChem CID142152626
Molecular FormulaC19H32O
Molecular Weight276.46 g/mol
Exact Mass276.25
IUPAC Nameethane;4-[(3E,5Z)-hepta-3,5-dien-3-yl]-2-methoxy-1-methylbenzene
SMILESC/C=C\C=C(/CC)c1ccc(C)c(OC)c1.CC.CC
InChIInChI=1S/C15H20O.2C2H6/c1-5-7-8-13(6-2)14-10-9-12(3)15(11-14)16-4;2*1-2/h5,7-11H,6H2,1-4H3;2*1-2H3/b7-5-,13-8+;;
InChIKeyJTVLHEXIZUQQEP-NIUGQBCSSA-N
XLogP6.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.46
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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;4-[(3E,5Z)-hepta-3,5-dien-3-yl]-2-methoxy-1-methylbenzene?
The IUPAC name of ethane;4-[(3E,5Z)-hepta-3,5-dien-3-yl]-2-methoxy-1-methylbenzene (CID 142152626) is ethane;4-[(3E,5Z)-hepta-3,5-dien-3-yl]-2-methoxy-1-methylbenzene.
What is the SMILES notation for ethane;4-[(3E,5Z)-hepta-3,5-dien-3-yl]-2-methoxy-1-methylbenzene?
The canonical SMILES for ethane;4-[(3E,5Z)-hepta-3,5-dien-3-yl]-2-methoxy-1-methylbenzene is C/C=C\C=C(/CC)c1ccc(C)c(OC)c1.CC.CC.
What is the InChIKey of ethane;4-[(3E,5Z)-hepta-3,5-dien-3-yl]-2-methoxy-1-methylbenzene?
The InChIKey is JTVLHEXIZUQQEP-NIUGQBCSSA-N. The full InChI is InChI=1S/C15H20O.2C2H6/c1-5-7-8-13(6-2)14-10-9-12(3)15(11-14)16-4;2*1-2/h5,7-11H,6H2,1-4H3;2*1-2H3/b7-5-,13-8+;;.
What are the key properties of ethane;4-[(3E,5Z)-hepta-3,5-dien-3-yl]-2-methoxy-1-methylbenzene?
ethane;4-[(3E,5Z)-hepta-3,5-dien-3-yl]-2-methoxy-1-methylbenzene has a molecular weight of 276.46 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(3E,5Z)-hepta-3,5-dien-3-yl]-2-methoxy-1-methylbenzene is sourced from PubChem (CID 142152626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).