N-[2-[(3R,5S)-5-formyl-2,3-dimethylcycloocta-1,7-dien-1-yl]ethyl]-N-methylacetamide

C16H25NO2 — CID 163993203

IUPACN-[2-[(3R,5S)-5-formyl-2,3-dimethylcycloocta-1,7-dien-1-yl]ethyl]-N-methylacetamide
SMILESCC(=O)N(C)CCC1=C(C)[C@H](C)C[C@@H](C=O)CC=C1
InChIInChI=1S/C16H25NO2/c1-12-10-15(11-18)6-5-7-16(13(12)2)8-9-17(4)14(3)19/h5,7,11-12,15H,6,8-10H2,1-4H3/t12-,15+/m1/s1
InChIKeyUCLGPHWFGHONJJ-DOMZBBRYSA-N
MW263.38 g/mol
LogP2.97
Rot. Bonds4

About N-[2-[(3R,5S)-5-formyl-2,3-dimethylcycloocta-1,7-dien-1-yl]ethyl]-N-methylacetamide

N-[2-[(3R,5S)-5-formyl-2,3-dimethylcycloocta-1,7-dien-1-yl]ethyl]-N-methylacetamide (PubChem CID 163993203) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is N-[2-[(3R,5S)-5-formyl-2,3-dimethylcycloocta-1,7-dien-1-yl]ethyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[2-[(3R,5S)-5-formyl-2,3-dimethylcycloocta-1,7-dien-1-yl]ethyl]-N-methylacetamide
PubChem CID163993203
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC NameN-[2-[(3R,5S)-5-formyl-2,3-dimethylcycloocta-1,7-dien-1-yl]ethyl]-N-methylacetamide
SMILESCC(=O)N(C)CCC1=C(C)[C@H](C)C[C@@H](C=O)CC=C1
InChIInChI=1S/C16H25NO2/c1-12-10-15(11-18)6-5-7-16(13(12)2)8-9-17(4)14(3)19/h5,7,11-12,15H,6,8-10H2,1-4H3/t12-,15+/m1/s1
InChIKeyUCLGPHWFGHONJJ-DOMZBBRYSA-N
XLogP2.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R,5S)-5-formyl-2,3-dimethylcycloocta-1,7-dien-1-yl]ethyl]-N-methylacetamide?
The IUPAC name of N-[2-[(3R,5S)-5-formyl-2,3-dimethylcycloocta-1,7-dien-1-yl]ethyl]-N-methylacetamide (CID 163993203) is N-[2-[(3R,5S)-5-formyl-2,3-dimethylcycloocta-1,7-dien-1-yl]ethyl]-N-methylacetamide.
What is the SMILES notation for N-[2-[(3R,5S)-5-formyl-2,3-dimethylcycloocta-1,7-dien-1-yl]ethyl]-N-methylacetamide?
The canonical SMILES for N-[2-[(3R,5S)-5-formyl-2,3-dimethylcycloocta-1,7-dien-1-yl]ethyl]-N-methylacetamide is CC(=O)N(C)CCC1=C(C)[C@H](C)C[C@@H](C=O)CC=C1.
What is the InChIKey of N-[2-[(3R,5S)-5-formyl-2,3-dimethylcycloocta-1,7-dien-1-yl]ethyl]-N-methylacetamide?
The InChIKey is UCLGPHWFGHONJJ-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-12-10-15(11-18)6-5-7-16(13(12)2)8-9-17(4)14(3)19/h5,7,11-12,15H,6,8-10H2,1-4H3/t12-,15+/m1/s1.
What are the key properties of N-[2-[(3R,5S)-5-formyl-2,3-dimethylcycloocta-1,7-dien-1-yl]ethyl]-N-methylacetamide?
N-[2-[(3R,5S)-5-formyl-2,3-dimethylcycloocta-1,7-dien-1-yl]ethyl]-N-methylacetamide has a molecular weight of 263.38 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R,5S)-5-formyl-2,3-dimethylcycloocta-1,7-dien-1-yl]ethyl]-N-methylacetamide is sourced from PubChem (CID 163993203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).