(2E,6E,11R)-4,4,7,11-tetramethyl-10-(4-phenylphenyl)cycloundeca-2,6-dien-1-one

C27H32O — CID 177419680

IUPAC(2E,6E,11R)-4,4,7,11-tetramethyl-10-(4-phenylphenyl)cycloundeca-2,6-dien-1-one
SMILESC/C1=C\CC(C)(C)/C=C/C(=O)[C@H](C)C(c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C27H32O/c1-20-10-15-25(21(2)26(28)17-19-27(3,4)18-16-20)24-13-11-23(12-14-24)22-8-6-5-7-9-22/h5-9,11-14,16-17,19,21,25H,10,15,18H2,1-4H3/b19-17+,20-16+/t21-,25?/m1/s1
InChIKeyIJRUVORDKZJSNT-VRASBKFTSA-N
MW372.55 g/mol
LogP7.36
Rot. Bonds2

About (2E,6E,11R)-4,4,7,11-tetramethyl-10-(4-phenylphenyl)cycloundeca-2,6-dien-1-one

(2E,6E,11R)-4,4,7,11-tetramethyl-10-(4-phenylphenyl)cycloundeca-2,6-dien-1-one (PubChem CID 177419680) has the molecular formula C27H32O and a molecular weight of 372.55 g/mol. Its IUPAC name is (2E,6E,11R)-4,4,7,11-tetramethyl-10-(4-phenylphenyl)cycloundeca-2,6-dien-1-one.

Molecular Properties

Compound Name(2E,6E,11R)-4,4,7,11-tetramethyl-10-(4-phenylphenyl)cycloundeca-2,6-dien-1-one
PubChem CID177419680
Molecular FormulaC27H32O
Molecular Weight372.55 g/mol
Exact Mass372.25
IUPAC Name(2E,6E,11R)-4,4,7,11-tetramethyl-10-(4-phenylphenyl)cycloundeca-2,6-dien-1-one
SMILESC/C1=C\CC(C)(C)/C=C/C(=O)[C@H](C)C(c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C27H32O/c1-20-10-15-25(21(2)26(28)17-19-27(3,4)18-16-20)24-13-11-23(12-14-24)22-8-6-5-7-9-22/h5-9,11-14,16-17,19,21,25H,10,15,18H2,1-4H3/b19-17+,20-16+/t21-,25?/m1/s1
InChIKeyIJRUVORDKZJSNT-VRASBKFTSA-N
XLogP7.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (2E,6E,11R)-4,4,7,11-tetramethyl-10-(4-phenylphenyl)cycloundeca-2,6-dien-1-one?
The IUPAC name of (2E,6E,11R)-4,4,7,11-tetramethyl-10-(4-phenylphenyl)cycloundeca-2,6-dien-1-one (CID 177419680) is (2E,6E,11R)-4,4,7,11-tetramethyl-10-(4-phenylphenyl)cycloundeca-2,6-dien-1-one.
What is the SMILES notation for (2E,6E,11R)-4,4,7,11-tetramethyl-10-(4-phenylphenyl)cycloundeca-2,6-dien-1-one?
The canonical SMILES for (2E,6E,11R)-4,4,7,11-tetramethyl-10-(4-phenylphenyl)cycloundeca-2,6-dien-1-one is C/C1=C\CC(C)(C)/C=C/C(=O)[C@H](C)C(c2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of (2E,6E,11R)-4,4,7,11-tetramethyl-10-(4-phenylphenyl)cycloundeca-2,6-dien-1-one?
The InChIKey is IJRUVORDKZJSNT-VRASBKFTSA-N. The full InChI is InChI=1S/C27H32O/c1-20-10-15-25(21(2)26(28)17-19-27(3,4)18-16-20)24-13-11-23(12-14-24)22-8-6-5-7-9-22/h5-9,11-14,16-17,19,21,25H,10,15,18H2,1-4H3/b19-17+,20-16+/t21-,25?/m1/s1.
What are the key properties of (2E,6E,11R)-4,4,7,11-tetramethyl-10-(4-phenylphenyl)cycloundeca-2,6-dien-1-one?
(2E,6E,11R)-4,4,7,11-tetramethyl-10-(4-phenylphenyl)cycloundeca-2,6-dien-1-one has a molecular weight of 372.55 g/mol, XLogP of 7.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,11R)-4,4,7,11-tetramethyl-10-(4-phenylphenyl)cycloundeca-2,6-dien-1-one is sourced from PubChem (CID 177419680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).