1-[(2R,7S)-7-[(2E,4Z)-hepta-2,4-dien-3-yl]oxepan-2-yl]-N-methylmethanamine

C15H27NO — CID 134408117

IUPAC1-[(2R,7S)-7-[(2E,4Z)-hepta-2,4-dien-3-yl]oxepan-2-yl]-N-methylmethanamine
SMILESC/C=C(\C=C/CC)[C@@H]1CCCC[C@H](CNC)O1
InChIInChI=1S/C15H27NO/c1-4-6-9-13(5-2)15-11-8-7-10-14(17-15)12-16-3/h5-6,9,14-16H,4,7-8,10-12H2,1-3H3/b9-6-,13-5+/t14-,15+/m1/s1
InChIKeyIWHUUQUJAROWDR-ZZXYVDSJSA-N
MW237.39 g/mol
LogP3.45
Rot. Bonds5

About 1-[(2R,7S)-7-[(2E,4Z)-hepta-2,4-dien-3-yl]oxepan-2-yl]-N-methylmethanamine

1-[(2R,7S)-7-[(2E,4Z)-hepta-2,4-dien-3-yl]oxepan-2-yl]-N-methylmethanamine (PubChem CID 134408117) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is 1-[(2R,7S)-7-[(2E,4Z)-hepta-2,4-dien-3-yl]oxepan-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(2R,7S)-7-[(2E,4Z)-hepta-2,4-dien-3-yl]oxepan-2-yl]-N-methylmethanamine
PubChem CID134408117
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name1-[(2R,7S)-7-[(2E,4Z)-hepta-2,4-dien-3-yl]oxepan-2-yl]-N-methylmethanamine
SMILESC/C=C(\C=C/CC)[C@@H]1CCCC[C@H](CNC)O1
InChIInChI=1S/C15H27NO/c1-4-6-9-13(5-2)15-11-8-7-10-14(17-15)12-16-3/h5-6,9,14-16H,4,7-8,10-12H2,1-3H3/b9-6-,13-5+/t14-,15+/m1/s1
InChIKeyIWHUUQUJAROWDR-ZZXYVDSJSA-N
XLogP3.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(2R,7S)-7-[(2E,4Z)-hepta-2,4-dien-3-yl]oxepan-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[(2R,7S)-7-[(2E,4Z)-hepta-2,4-dien-3-yl]oxepan-2-yl]-N-methylmethanamine (CID 134408117) is 1-[(2R,7S)-7-[(2E,4Z)-hepta-2,4-dien-3-yl]oxepan-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(2R,7S)-7-[(2E,4Z)-hepta-2,4-dien-3-yl]oxepan-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(2R,7S)-7-[(2E,4Z)-hepta-2,4-dien-3-yl]oxepan-2-yl]-N-methylmethanamine is C/C=C(\C=C/CC)[C@@H]1CCCC[C@H](CNC)O1.
What is the InChIKey of 1-[(2R,7S)-7-[(2E,4Z)-hepta-2,4-dien-3-yl]oxepan-2-yl]-N-methylmethanamine?
The InChIKey is IWHUUQUJAROWDR-ZZXYVDSJSA-N. The full InChI is InChI=1S/C15H27NO/c1-4-6-9-13(5-2)15-11-8-7-10-14(17-15)12-16-3/h5-6,9,14-16H,4,7-8,10-12H2,1-3H3/b9-6-,13-5+/t14-,15+/m1/s1.
What are the key properties of 1-[(2R,7S)-7-[(2E,4Z)-hepta-2,4-dien-3-yl]oxepan-2-yl]-N-methylmethanamine?
1-[(2R,7S)-7-[(2E,4Z)-hepta-2,4-dien-3-yl]oxepan-2-yl]-N-methylmethanamine has a molecular weight of 237.39 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,7S)-7-[(2E,4Z)-hepta-2,4-dien-3-yl]oxepan-2-yl]-N-methylmethanamine is sourced from PubChem (CID 134408117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).