ethane;1-[(2E)-4-methylpenta-2,4-dien-2-yl]-2-propan-2-ylbenzene

C21H38 — CID 142104911

IUPACethane;1-[(2E)-4-methylpenta-2,4-dien-2-yl]-2-propan-2-ylbenzene
SMILESC=C(C)/C=C(\C)c1ccccc1C(C)C.CC.CC.CC
InChIInChI=1S/C15H20.3C2H6/c1-11(2)10-13(5)15-9-7-6-8-14(15)12(3)4;3*1-2/h6-10,12H,1H2,2-5H3;3*1-2H3/b13-10+;;;
InChIKeyBWDNAHHHHQHODL-SAOBJNJYSA-N
MW290.54 g/mol
LogP7.87
Rot. Bonds3

About ethane;1-[(2E)-4-methylpenta-2,4-dien-2-yl]-2-propan-2-ylbenzene

ethane;1-[(2E)-4-methylpenta-2,4-dien-2-yl]-2-propan-2-ylbenzene (PubChem CID 142104911) has the molecular formula C21H38 and a molecular weight of 290.54 g/mol. Its IUPAC name is ethane;1-[(2E)-4-methylpenta-2,4-dien-2-yl]-2-propan-2-ylbenzene.

Molecular Properties

Compound Nameethane;1-[(2E)-4-methylpenta-2,4-dien-2-yl]-2-propan-2-ylbenzene
PubChem CID142104911
Molecular FormulaC21H38
Molecular Weight290.54 g/mol
Exact Mass290.30
IUPAC Nameethane;1-[(2E)-4-methylpenta-2,4-dien-2-yl]-2-propan-2-ylbenzene
SMILESC=C(C)/C=C(\C)c1ccccc1C(C)C.CC.CC.CC
InChIInChI=1S/C15H20.3C2H6/c1-11(2)10-13(5)15-9-7-6-8-14(15)12(3)4;3*1-2/h6-10,12H,1H2,2-5H3;3*1-2H3/b13-10+;;;
InChIKeyBWDNAHHHHQHODL-SAOBJNJYSA-N
XLogP7.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.54
LogP ≤ 57.87
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-[(2E)-4-methylpenta-2,4-dien-2-yl]-2-propan-2-ylbenzene?
The IUPAC name of ethane;1-[(2E)-4-methylpenta-2,4-dien-2-yl]-2-propan-2-ylbenzene (CID 142104911) is ethane;1-[(2E)-4-methylpenta-2,4-dien-2-yl]-2-propan-2-ylbenzene.
What is the SMILES notation for ethane;1-[(2E)-4-methylpenta-2,4-dien-2-yl]-2-propan-2-ylbenzene?
The canonical SMILES for ethane;1-[(2E)-4-methylpenta-2,4-dien-2-yl]-2-propan-2-ylbenzene is C=C(C)/C=C(\C)c1ccccc1C(C)C.CC.CC.CC.
What is the InChIKey of ethane;1-[(2E)-4-methylpenta-2,4-dien-2-yl]-2-propan-2-ylbenzene?
The InChIKey is BWDNAHHHHQHODL-SAOBJNJYSA-N. The full InChI is InChI=1S/C15H20.3C2H6/c1-11(2)10-13(5)15-9-7-6-8-14(15)12(3)4;3*1-2/h6-10,12H,1H2,2-5H3;3*1-2H3/b13-10+;;;.
What are the key properties of ethane;1-[(2E)-4-methylpenta-2,4-dien-2-yl]-2-propan-2-ylbenzene?
ethane;1-[(2E)-4-methylpenta-2,4-dien-2-yl]-2-propan-2-ylbenzene has a molecular weight of 290.54 g/mol, XLogP of 7.87, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(2E)-4-methylpenta-2,4-dien-2-yl]-2-propan-2-ylbenzene is sourced from PubChem (CID 142104911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).