(9E,12S)-4-hydroxy-7-methyl-12-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-9-en-2-one

C17H27NO2 — CID 145494425

IUPAC(9E,12S)-4-hydroxy-7-methyl-12-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-9-en-2-one
SMILESC=C/C=C(\C)[C@@H]1C/C=C/CC(C)CCC(O)CC(=O)N1
InChIInChI=1S/C17H27NO2/c1-4-7-14(3)16-9-6-5-8-13(2)10-11-15(19)12-17(20)18-16/h4-7,13,15-16,19H,1,8-12H2,2-3H3,(H,18,20)/b6-5+,14-7+/t13?,15?,16-/m0/s1
InChIKeyOPPKRBQTYURJKX-CJYMBVJXSA-N
MW277.41 g/mol
LogP3.12
Rot. Bonds2

About (9E,12S)-4-hydroxy-7-methyl-12-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-9-en-2-one

(9E,12S)-4-hydroxy-7-methyl-12-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-9-en-2-one (PubChem CID 145494425) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is (9E,12S)-4-hydroxy-7-methyl-12-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-9-en-2-one.

Molecular Properties

Compound Name(9E,12S)-4-hydroxy-7-methyl-12-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-9-en-2-one
PubChem CID145494425
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name(9E,12S)-4-hydroxy-7-methyl-12-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-9-en-2-one
SMILESC=C/C=C(\C)[C@@H]1C/C=C/CC(C)CCC(O)CC(=O)N1
InChIInChI=1S/C17H27NO2/c1-4-7-14(3)16-9-6-5-8-13(2)10-11-15(19)12-17(20)18-16/h4-7,13,15-16,19H,1,8-12H2,2-3H3,(H,18,20)/b6-5+,14-7+/t13?,15?,16-/m0/s1
InChIKeyOPPKRBQTYURJKX-CJYMBVJXSA-N
XLogP3.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9E,12S)-4-hydroxy-7-methyl-12-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-9-en-2-one?
The IUPAC name of (9E,12S)-4-hydroxy-7-methyl-12-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-9-en-2-one (CID 145494425) is (9E,12S)-4-hydroxy-7-methyl-12-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-9-en-2-one.
What is the SMILES notation for (9E,12S)-4-hydroxy-7-methyl-12-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-9-en-2-one?
The canonical SMILES for (9E,12S)-4-hydroxy-7-methyl-12-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-9-en-2-one is C=C/C=C(\C)[C@@H]1C/C=C/CC(C)CCC(O)CC(=O)N1.
What is the InChIKey of (9E,12S)-4-hydroxy-7-methyl-12-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-9-en-2-one?
The InChIKey is OPPKRBQTYURJKX-CJYMBVJXSA-N. The full InChI is InChI=1S/C17H27NO2/c1-4-7-14(3)16-9-6-5-8-13(2)10-11-15(19)12-17(20)18-16/h4-7,13,15-16,19H,1,8-12H2,2-3H3,(H,18,20)/b6-5+,14-7+/t13?,15?,16-/m0/s1.
What are the key properties of (9E,12S)-4-hydroxy-7-methyl-12-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-9-en-2-one?
(9E,12S)-4-hydroxy-7-methyl-12-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-9-en-2-one has a molecular weight of 277.41 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,12S)-4-hydroxy-7-methyl-12-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-9-en-2-one is sourced from PubChem (CID 145494425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).