(6S)-6-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-2-methylidene-4,5,6,7,8,9-hexahydro-3H-azecine

C16H25N — CID 121313684

IUPAC(6S)-6-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-2-methylidene-4,5,6,7,8,9-hexahydro-3H-azecine
SMILESC=C/C=C\[C@H]1CCC/C=N\C(=C)C(C)CC1C
InChIInChI=1S/C16H25N/c1-5-6-9-16-10-7-8-11-17-15(4)13(2)12-14(16)3/h5-6,9,11,13-14,16H,1,4,7-8,10,12H2,2-3H3/b9-6-,17-11-/t13?,14?,16-/m0/s1
InChIKeyHMVOAPYSGOFWOW-PSKPEZNQSA-N
MW231.38 g/mol
LogP4.78
Rot. Bonds2

About (6S)-6-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-2-methylidene-4,5,6,7,8,9-hexahydro-3H-azecine

(6S)-6-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-2-methylidene-4,5,6,7,8,9-hexahydro-3H-azecine (PubChem CID 121313684) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is (6S)-6-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-2-methylidene-4,5,6,7,8,9-hexahydro-3H-azecine.

Molecular Properties

Compound Name(6S)-6-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-2-methylidene-4,5,6,7,8,9-hexahydro-3H-azecine
PubChem CID121313684
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name(6S)-6-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-2-methylidene-4,5,6,7,8,9-hexahydro-3H-azecine
SMILESC=C/C=C\[C@H]1CCC/C=N\C(=C)C(C)CC1C
InChIInChI=1S/C16H25N/c1-5-6-9-16-10-7-8-11-17-15(4)13(2)12-14(16)3/h5-6,9,11,13-14,16H,1,4,7-8,10,12H2,2-3H3/b9-6-,17-11-/t13?,14?,16-/m0/s1
InChIKeyHMVOAPYSGOFWOW-PSKPEZNQSA-N
XLogP4.78
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 54.78
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 (6S)-6-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-2-methylidene-4,5,6,7,8,9-hexahydro-3H-azecine?
The IUPAC name of (6S)-6-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-2-methylidene-4,5,6,7,8,9-hexahydro-3H-azecine (CID 121313684) is (6S)-6-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-2-methylidene-4,5,6,7,8,9-hexahydro-3H-azecine.
What is the SMILES notation for (6S)-6-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-2-methylidene-4,5,6,7,8,9-hexahydro-3H-azecine?
The canonical SMILES for (6S)-6-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-2-methylidene-4,5,6,7,8,9-hexahydro-3H-azecine is C=C/C=C\[C@H]1CCC/C=N\C(=C)C(C)CC1C.
What is the InChIKey of (6S)-6-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-2-methylidene-4,5,6,7,8,9-hexahydro-3H-azecine?
The InChIKey is HMVOAPYSGOFWOW-PSKPEZNQSA-N. The full InChI is InChI=1S/C16H25N/c1-5-6-9-16-10-7-8-11-17-15(4)13(2)12-14(16)3/h5-6,9,11,13-14,16H,1,4,7-8,10,12H2,2-3H3/b9-6-,17-11-/t13?,14?,16-/m0/s1.
What are the key properties of (6S)-6-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-2-methylidene-4,5,6,7,8,9-hexahydro-3H-azecine?
(6S)-6-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-2-methylidene-4,5,6,7,8,9-hexahydro-3H-azecine has a molecular weight of 231.38 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-2-methylidene-4,5,6,7,8,9-hexahydro-3H-azecine is sourced from PubChem (CID 121313684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).