(5E,9E,11R,13E,15S)-16-tert-butyl-5,9,11,15-tetramethyl-1-oxacyclohexadeca-5,9,13-trien-2-one

C23H38O2 — CID 177424524

IUPAC(5E,9E,11R,13E,15S)-16-tert-butyl-5,9,11,15-tetramethyl-1-oxacyclohexadeca-5,9,13-trien-2-one
SMILESC/C1=C\[C@H](C)C/C=C/[C@H](C)C(C(C)(C)C)OC(=O)CC/C(C)=C/CC1
InChIInChI=1S/C23H38O2/c1-17-10-8-11-18(2)16-19(3)12-9-13-20(4)22(23(5,6)7)25-21(24)15-14-17/h9-10,13,16,19-20,22H,8,11-12,14-15H2,1-7H3/b13-9+,17-10+,18-16+/t19-,20+,22?/m1/s1
InChIKeyGAHJVZYYAICQBT-FBSMHPCXSA-N
MW346.56 g/mol
LogP6.63
Rot. Bonds

About (5E,9E,11R,13E,15S)-16-tert-butyl-5,9,11,15-tetramethyl-1-oxacyclohexadeca-5,9,13-trien-2-one

(5E,9E,11R,13E,15S)-16-tert-butyl-5,9,11,15-tetramethyl-1-oxacyclohexadeca-5,9,13-trien-2-one (PubChem CID 177424524) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is (5E,9E,11R,13E,15S)-16-tert-butyl-5,9,11,15-tetramethyl-1-oxacyclohexadeca-5,9,13-trien-2-one.

Molecular Properties

Compound Name(5E,9E,11R,13E,15S)-16-tert-butyl-5,9,11,15-tetramethyl-1-oxacyclohexadeca-5,9,13-trien-2-one
PubChem CID177424524
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name(5E,9E,11R,13E,15S)-16-tert-butyl-5,9,11,15-tetramethyl-1-oxacyclohexadeca-5,9,13-trien-2-one
SMILESC/C1=C\[C@H](C)C/C=C/[C@H](C)C(C(C)(C)C)OC(=O)CC/C(C)=C/CC1
InChIInChI=1S/C23H38O2/c1-17-10-8-11-18(2)16-19(3)12-9-13-20(4)22(23(5,6)7)25-21(24)15-14-17/h9-10,13,16,19-20,22H,8,11-12,14-15H2,1-7H3/b13-9+,17-10+,18-16+/t19-,20+,22?/m1/s1
InChIKeyGAHJVZYYAICQBT-FBSMHPCXSA-N
XLogP6.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E,9E,11R,13E,15S)-16-tert-butyl-5,9,11,15-tetramethyl-1-oxacyclohexadeca-5,9,13-trien-2-one?
The IUPAC name of (5E,9E,11R,13E,15S)-16-tert-butyl-5,9,11,15-tetramethyl-1-oxacyclohexadeca-5,9,13-trien-2-one (CID 177424524) is (5E,9E,11R,13E,15S)-16-tert-butyl-5,9,11,15-tetramethyl-1-oxacyclohexadeca-5,9,13-trien-2-one.
What is the SMILES notation for (5E,9E,11R,13E,15S)-16-tert-butyl-5,9,11,15-tetramethyl-1-oxacyclohexadeca-5,9,13-trien-2-one?
The canonical SMILES for (5E,9E,11R,13E,15S)-16-tert-butyl-5,9,11,15-tetramethyl-1-oxacyclohexadeca-5,9,13-trien-2-one is C/C1=C\[C@H](C)C/C=C/[C@H](C)C(C(C)(C)C)OC(=O)CC/C(C)=C/CC1.
What is the InChIKey of (5E,9E,11R,13E,15S)-16-tert-butyl-5,9,11,15-tetramethyl-1-oxacyclohexadeca-5,9,13-trien-2-one?
The InChIKey is GAHJVZYYAICQBT-FBSMHPCXSA-N. The full InChI is InChI=1S/C23H38O2/c1-17-10-8-11-18(2)16-19(3)12-9-13-20(4)22(23(5,6)7)25-21(24)15-14-17/h9-10,13,16,19-20,22H,8,11-12,14-15H2,1-7H3/b13-9+,17-10+,18-16+/t19-,20+,22?/m1/s1.
What are the key properties of (5E,9E,11R,13E,15S)-16-tert-butyl-5,9,11,15-tetramethyl-1-oxacyclohexadeca-5,9,13-trien-2-one?
(5E,9E,11R,13E,15S)-16-tert-butyl-5,9,11,15-tetramethyl-1-oxacyclohexadeca-5,9,13-trien-2-one has a molecular weight of 346.56 g/mol, XLogP of 6.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9E,11R,13E,15S)-16-tert-butyl-5,9,11,15-tetramethyl-1-oxacyclohexadeca-5,9,13-trien-2-one is sourced from PubChem (CID 177424524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).