2-[(3Z,5Z)-2-methylhepta-3,5-dien-3-yl]-3H-azepine

C14H19N — CID 164902253

IUPAC2-[(3Z,5Z)-2-methylhepta-3,5-dien-3-yl]-3H-azepine
SMILESC/C=C\C=C(/C1=NC=CC=CC1)C(C)C
InChIInChI=1S/C14H19N/c1-4-5-9-13(12(2)3)14-10-7-6-8-11-15-14/h4-9,11-12H,10H2,1-3H3/b5-4-,13-9-
InChIKeyVUPXPIZWEPWCID-CVIOMZKKSA-N
MW201.31 g/mol
LogP4.06
Rot. Bonds3

About 2-[(3Z,5Z)-2-methylhepta-3,5-dien-3-yl]-3H-azepine

2-[(3Z,5Z)-2-methylhepta-3,5-dien-3-yl]-3H-azepine (PubChem CID 164902253) has the molecular formula C14H19N and a molecular weight of 201.31 g/mol. Its IUPAC name is 2-[(3Z,5Z)-2-methylhepta-3,5-dien-3-yl]-3H-azepine.

Molecular Properties

Compound Name2-[(3Z,5Z)-2-methylhepta-3,5-dien-3-yl]-3H-azepine
PubChem CID164902253
Molecular FormulaC14H19N
Molecular Weight201.31 g/mol
Exact Mass201.15
IUPAC Name2-[(3Z,5Z)-2-methylhepta-3,5-dien-3-yl]-3H-azepine
SMILESC/C=C\C=C(/C1=NC=CC=CC1)C(C)C
InChIInChI=1S/C14H19N/c1-4-5-9-13(12(2)3)14-10-7-6-8-11-15-14/h4-9,11-12H,10H2,1-3H3/b5-4-,13-9-
InChIKeyVUPXPIZWEPWCID-CVIOMZKKSA-N
XLogP4.06
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 54.06
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 2-[(3Z,5Z)-2-methylhepta-3,5-dien-3-yl]-3H-azepine?
The IUPAC name of 2-[(3Z,5Z)-2-methylhepta-3,5-dien-3-yl]-3H-azepine (CID 164902253) is 2-[(3Z,5Z)-2-methylhepta-3,5-dien-3-yl]-3H-azepine.
What is the SMILES notation for 2-[(3Z,5Z)-2-methylhepta-3,5-dien-3-yl]-3H-azepine?
The canonical SMILES for 2-[(3Z,5Z)-2-methylhepta-3,5-dien-3-yl]-3H-azepine is C/C=C\C=C(/C1=NC=CC=CC1)C(C)C.
What is the InChIKey of 2-[(3Z,5Z)-2-methylhepta-3,5-dien-3-yl]-3H-azepine?
The InChIKey is VUPXPIZWEPWCID-CVIOMZKKSA-N. The full InChI is InChI=1S/C14H19N/c1-4-5-9-13(12(2)3)14-10-7-6-8-11-15-14/h4-9,11-12H,10H2,1-3H3/b5-4-,13-9-.
What are the key properties of 2-[(3Z,5Z)-2-methylhepta-3,5-dien-3-yl]-3H-azepine?
2-[(3Z,5Z)-2-methylhepta-3,5-dien-3-yl]-3H-azepine has a molecular weight of 201.31 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z,5Z)-2-methylhepta-3,5-dien-3-yl]-3H-azepine is sourced from PubChem (CID 164902253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).