2-methyl-1-(4-prop-1-en-2-ylhepta-1,3-dien-2-yl)cyclohexa-1,3-diene

C17H24 — CID 123378423

IUPAC2-methyl-1-(4-prop-1-en-2-ylhepta-1,3-dien-2-yl)cyclohexa-1,3-diene
SMILESC=C(C)C(=CC(=C)C1=C(C)C=CCC1)CCC
InChIInChI=1S/C17H24/c1-6-9-16(13(2)3)12-15(5)17-11-8-7-10-14(17)4/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3
InChIKeyYPQSMGXDJKNLEC-UHFFFAOYSA-N
MW228.38 g/mol
LogP5.51
Rot. Bonds5

About 2-methyl-1-(4-prop-1-en-2-ylhepta-1,3-dien-2-yl)cyclohexa-1,3-diene

2-methyl-1-(4-prop-1-en-2-ylhepta-1,3-dien-2-yl)cyclohexa-1,3-diene (PubChem CID 123378423) has the molecular formula C17H24 and a molecular weight of 228.38 g/mol. Its IUPAC name is 2-methyl-1-(4-prop-1-en-2-ylhepta-1,3-dien-2-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-methyl-1-(4-prop-1-en-2-ylhepta-1,3-dien-2-yl)cyclohexa-1,3-diene
PubChem CID123378423
Molecular FormulaC17H24
Molecular Weight228.38 g/mol
Exact Mass228.19
IUPAC Name2-methyl-1-(4-prop-1-en-2-ylhepta-1,3-dien-2-yl)cyclohexa-1,3-diene
SMILESC=C(C)C(=CC(=C)C1=C(C)C=CCC1)CCC
InChIInChI=1S/C17H24/c1-6-9-16(13(2)3)12-15(5)17-11-8-7-10-14(17)4/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3
InChIKeyYPQSMGXDJKNLEC-UHFFFAOYSA-N
XLogP5.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500228.38
LogP ≤ 55.51
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 2-methyl-1-(4-prop-1-en-2-ylhepta-1,3-dien-2-yl)cyclohexa-1,3-diene?
The IUPAC name of 2-methyl-1-(4-prop-1-en-2-ylhepta-1,3-dien-2-yl)cyclohexa-1,3-diene (CID 123378423) is 2-methyl-1-(4-prop-1-en-2-ylhepta-1,3-dien-2-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-methyl-1-(4-prop-1-en-2-ylhepta-1,3-dien-2-yl)cyclohexa-1,3-diene?
The canonical SMILES for 2-methyl-1-(4-prop-1-en-2-ylhepta-1,3-dien-2-yl)cyclohexa-1,3-diene is C=C(C)C(=CC(=C)C1=C(C)C=CCC1)CCC.
What is the InChIKey of 2-methyl-1-(4-prop-1-en-2-ylhepta-1,3-dien-2-yl)cyclohexa-1,3-diene?
The InChIKey is YPQSMGXDJKNLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24/c1-6-9-16(13(2)3)12-15(5)17-11-8-7-10-14(17)4/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3.
What are the key properties of 2-methyl-1-(4-prop-1-en-2-ylhepta-1,3-dien-2-yl)cyclohexa-1,3-diene?
2-methyl-1-(4-prop-1-en-2-ylhepta-1,3-dien-2-yl)cyclohexa-1,3-diene has a molecular weight of 228.38 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-prop-1-en-2-ylhepta-1,3-dien-2-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 123378423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).