(2E)-2-(1-phenylethylidene)cyclododecan-1-one

C20H28O — CID 134874855

IUPAC(2E)-2-(1-phenylethylidene)cyclododecan-1-one
SMILESC/C(=C1/CCCCCCCCCCC1=O)c1ccccc1
InChIInChI=1S/C20H28O/c1-17(18-13-9-8-10-14-18)19-15-11-6-4-2-3-5-7-12-16-20(19)21/h8-10,13-14H,2-7,11-12,15-16H2,1H3/b19-17+
InChIKeyASAXBHRZSKDTGA-HTXNQAPBSA-N
MW284.44 g/mol
LogP5.94
Rot. Bonds1

About (2E)-2-(1-phenylethylidene)cyclododecan-1-one

(2E)-2-(1-phenylethylidene)cyclododecan-1-one (PubChem CID 134874855) has the molecular formula C20H28O and a molecular weight of 284.44 g/mol. Its IUPAC name is (2E)-2-(1-phenylethylidene)cyclododecan-1-one.

Molecular Properties

Compound Name(2E)-2-(1-phenylethylidene)cyclododecan-1-one
PubChem CID134874855
Molecular FormulaC20H28O
Molecular Weight284.44 g/mol
Exact Mass284.21
IUPAC Name(2E)-2-(1-phenylethylidene)cyclododecan-1-one
SMILESC/C(=C1/CCCCCCCCCCC1=O)c1ccccc1
InChIInChI=1S/C20H28O/c1-17(18-13-9-8-10-14-18)19-15-11-6-4-2-3-5-7-12-16-20(19)21/h8-10,13-14H,2-7,11-12,15-16H2,1H3/b19-17+
InChIKeyASAXBHRZSKDTGA-HTXNQAPBSA-N
XLogP5.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.44
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-phenylethylidene)cyclododecan-1-one?
The IUPAC name of (2E)-2-(1-phenylethylidene)cyclododecan-1-one (CID 134874855) is (2E)-2-(1-phenylethylidene)cyclododecan-1-one.
What is the SMILES notation for (2E)-2-(1-phenylethylidene)cyclododecan-1-one?
The canonical SMILES for (2E)-2-(1-phenylethylidene)cyclododecan-1-one is C/C(=C1/CCCCCCCCCCC1=O)c1ccccc1.
What is the InChIKey of (2E)-2-(1-phenylethylidene)cyclododecan-1-one?
The InChIKey is ASAXBHRZSKDTGA-HTXNQAPBSA-N. The full InChI is InChI=1S/C20H28O/c1-17(18-13-9-8-10-14-18)19-15-11-6-4-2-3-5-7-12-16-20(19)21/h8-10,13-14H,2-7,11-12,15-16H2,1H3/b19-17+.
What are the key properties of (2E)-2-(1-phenylethylidene)cyclododecan-1-one?
(2E)-2-(1-phenylethylidene)cyclododecan-1-one has a molecular weight of 284.44 g/mol, XLogP of 5.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-phenylethylidene)cyclododecan-1-one is sourced from PubChem (CID 134874855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).