cyclododecanone;(2E)-cyclododec-2-en-1-ol;deuterioformamide;13-oxabicyclo[10.1.0]tridecane

C37H69NO4 — CID 158001133

IUPACcyclododecanone;(2E)-cyclododec-2-en-1-ol;deuterioformamide;13-oxabicyclo[10.1.0]tridecane
SMILESC1CCCCCC2OC2CCCC1.O=C1CCCCCCCCCCC1.OC1/C=C/CCCCCCCCC1.[2H]C(N)=O
InChIInChI=1S/3C12H22O.CH3NO/c1-2-4-6-8-10-12-11(13-12)9-7-5-3-1;2*13-12-10-8-6-4-2-1-3-5-7-9-11-12;2-1-3/h11-12H,1-10H2;1-11H2;8,10,12-13H,1-7,9,11H2;1H,(H2,2,3)/b;;10-8+;/i;;;1D
InChIKeyFDTCWZXUQCSPQU-FMIQTTNWSA-N
MW592.97 g/mol
LogP10.06
Rot. Bonds

About cyclododecanone;(2E)-cyclododec-2-en-1-ol;deuterioformamide;13-oxabicyclo[10.1.0]tridecane

cyclododecanone;(2E)-cyclododec-2-en-1-ol;deuterioformamide;13-oxabicyclo[10.1.0]tridecane (PubChem CID 158001133) has the molecular formula C37H69NO4 and a molecular weight of 592.97 g/mol. Its IUPAC name is cyclododecanone;(2E)-cyclododec-2-en-1-ol;deuterioformamide;13-oxabicyclo[10.1.0]tridecane.

Molecular Properties

Compound Namecyclododecanone;(2E)-cyclododec-2-en-1-ol;deuterioformamide;13-oxabicyclo[10.1.0]tridecane
PubChem CID158001133
Molecular FormulaC37H69NO4
Molecular Weight592.97 g/mol
Exact Mass592.53
IUPAC Namecyclododecanone;(2E)-cyclododec-2-en-1-ol;deuterioformamide;13-oxabicyclo[10.1.0]tridecane
SMILESC1CCCCCC2OC2CCCC1.O=C1CCCCCCCCCCC1.OC1/C=C/CCCCCCCCC1.[2H]C(N)=O
InChIInChI=1S/3C12H22O.CH3NO/c1-2-4-6-8-10-12-11(13-12)9-7-5-3-1;2*13-12-10-8-6-4-2-1-3-5-7-9-11-12;2-1-3/h11-12H,1-10H2;1-11H2;8,10,12-13H,1-7,9,11H2;1H,(H2,2,3)/b;;10-8+;/i;;;1D
InChIKeyFDTCWZXUQCSPQU-FMIQTTNWSA-N
XLogP10.06
TPSA92.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.97
LogP ≤ 510.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze cyclododecanone;(2E)-cyclododec-2-en-1-ol;deuterioformamide;13-oxabicyclo[10.1.0]tridecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7S,8E)-7-hydroxy-1-oxacycloheptadec-8-en-2-one
CID 10956529
17-oxabicyclo[14.1.0]heptadecane-5,9-dione
CID 57045117
(11S,12E)-11-hydroxy-1-oxacyclopentadec-12-en-2-one
CID 177477275
(8E,10S,14S)-10-hydroxy-14-methyl-1-oxacyclotetradec-8-en-2-one
CID 135056835
(8Z)-17-oxabicyclo[14.1.0]heptadec-8-ene
CID 19838536
(16S)-17-oxabicyclo[14.1.0]heptadec-8-ene
CID 173496111
cyclonon-2-en-1-ol;nitric acid
CID 71400030
cyclohexanone;cyclohexene
CID 67659841
(10Z)-cycloicos-10-en-1-one
CID 11254844
(5E)-cycloheptadec-5-en-1-one
CID 13199934
(1R)-cyclohex-2-en-1-ol;titanium
CID 162397181
7-hydroxycyclododecan-1-one
CID 130125137

Frequently Asked Questions

What is the IUPAC name of cyclododecanone;(2E)-cyclododec-2-en-1-ol;deuterioformamide;13-oxabicyclo[10.1.0]tridecane?
The IUPAC name of cyclododecanone;(2E)-cyclododec-2-en-1-ol;deuterioformamide;13-oxabicyclo[10.1.0]tridecane (CID 158001133) is cyclododecanone;(2E)-cyclododec-2-en-1-ol;deuterioformamide;13-oxabicyclo[10.1.0]tridecane.
What is the SMILES notation for cyclododecanone;(2E)-cyclododec-2-en-1-ol;deuterioformamide;13-oxabicyclo[10.1.0]tridecane?
The canonical SMILES for cyclododecanone;(2E)-cyclododec-2-en-1-ol;deuterioformamide;13-oxabicyclo[10.1.0]tridecane is C1CCCCCC2OC2CCCC1.O=C1CCCCCCCCCCC1.OC1/C=C/CCCCCCCCC1.[2H]C(N)=O.
What is the InChIKey of cyclododecanone;(2E)-cyclododec-2-en-1-ol;deuterioformamide;13-oxabicyclo[10.1.0]tridecane?
The InChIKey is FDTCWZXUQCSPQU-FMIQTTNWSA-N. The full InChI is InChI=1S/3C12H22O.CH3NO/c1-2-4-6-8-10-12-11(13-12)9-7-5-3-1;2*13-12-10-8-6-4-2-1-3-5-7-9-11-12;2-1-3/h11-12H,1-10H2;1-11H2;8,10,12-13H,1-7,9,11H2;1H,(H2,2,3)/b;;10-8+;/i;;;1D.
What are the key properties of cyclododecanone;(2E)-cyclododec-2-en-1-ol;deuterioformamide;13-oxabicyclo[10.1.0]tridecane?
cyclododecanone;(2E)-cyclododec-2-en-1-ol;deuterioformamide;13-oxabicyclo[10.1.0]tridecane has a molecular weight of 592.97 g/mol, XLogP of 10.06, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclododecanone;(2E)-cyclododec-2-en-1-ol;deuterioformamide;13-oxabicyclo[10.1.0]tridecane is sourced from PubChem (CID 158001133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).