1-hepta-1,3,5-trien-3-yl-2-methylbenzene

C14H16 — CID 123500463

IUPAC1-hepta-1,3,5-trien-3-yl-2-methylbenzene
SMILESC=CC(=CC=CC)c1ccccc1C
InChIInChI=1S/C14H16/c1-4-6-10-13(5-2)14-11-8-7-9-12(14)3/h4-11H,2H2,1,3H3
InChIKeyPCNAAGJWUAMTNN-UHFFFAOYSA-N
MW184.28 g/mol
LogP4.14
Rot. Bonds3

About 1-hepta-1,3,5-trien-3-yl-2-methylbenzene

1-hepta-1,3,5-trien-3-yl-2-methylbenzene (PubChem CID 123500463) has the molecular formula C14H16 and a molecular weight of 184.28 g/mol. Its IUPAC name is 1-hepta-1,3,5-trien-3-yl-2-methylbenzene.

Molecular Properties

Compound Name1-hepta-1,3,5-trien-3-yl-2-methylbenzene
PubChem CID123500463
Molecular FormulaC14H16
Molecular Weight184.28 g/mol
Exact Mass184.13
IUPAC Name1-hepta-1,3,5-trien-3-yl-2-methylbenzene
SMILESC=CC(=CC=CC)c1ccccc1C
InChIInChI=1S/C14H16/c1-4-6-10-13(5-2)14-11-8-7-9-12(14)3/h4-11H,2H2,1,3H3
InChIKeyPCNAAGJWUAMTNN-UHFFFAOYSA-N
XLogP4.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 54.14
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 1-hepta-1,3,5-trien-3-yl-2-methylbenzene?
The IUPAC name of 1-hepta-1,3,5-trien-3-yl-2-methylbenzene (CID 123500463) is 1-hepta-1,3,5-trien-3-yl-2-methylbenzene.
What is the SMILES notation for 1-hepta-1,3,5-trien-3-yl-2-methylbenzene?
The canonical SMILES for 1-hepta-1,3,5-trien-3-yl-2-methylbenzene is C=CC(=CC=CC)c1ccccc1C.
What is the InChIKey of 1-hepta-1,3,5-trien-3-yl-2-methylbenzene?
The InChIKey is PCNAAGJWUAMTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16/c1-4-6-10-13(5-2)14-11-8-7-9-12(14)3/h4-11H,2H2,1,3H3.
What are the key properties of 1-hepta-1,3,5-trien-3-yl-2-methylbenzene?
1-hepta-1,3,5-trien-3-yl-2-methylbenzene has a molecular weight of 184.28 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hepta-1,3,5-trien-3-yl-2-methylbenzene is sourced from PubChem (CID 123500463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).