N-[3-[(2S,6S,8S)-2-but-3-enyl-1,7-dioxaspiro[5.5]undecan-8-yl]propyl]-2-formylbenzamide

C24H33NO4 — CID 59456485

IUPACN-[3-[(2S,6S,8S)-2-but-3-enyl-1,7-dioxaspiro[5.5]undecan-8-yl]propyl]-2-formylbenzamide
SMILESC=CCC[C@@H]1CCC[C@]2(CCC[C@@H](CCCNC(=O)c3ccccc3C=O)O2)O1
InChIInChI=1S/C24H33NO4/c1-2-3-10-20-11-6-15-24(28-20)16-7-12-21(29-24)13-8-17-25-23(27)22-14-5-4-9-19(22)18-26/h2,4-5,9,14,18,20-21H,1,3,6-8,10-13,15-17H2,(H,25,27)/t20-,21+,24+/m1/s1
InChIKeyBVIOTJOZSKUNTP-DPLHUUCSSA-N
MW399.53 g/mol
LogP4.81
Rot. Bonds9

About N-[3-[(2S,6S,8S)-2-but-3-enyl-1,7-dioxaspiro[5.5]undecan-8-yl]propyl]-2-formylbenzamide

N-[3-[(2S,6S,8S)-2-but-3-enyl-1,7-dioxaspiro[5.5]undecan-8-yl]propyl]-2-formylbenzamide (PubChem CID 59456485) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is N-[3-[(2S,6S,8S)-2-but-3-enyl-1,7-dioxaspiro[5.5]undecan-8-yl]propyl]-2-formylbenzamide.

Molecular Properties

Compound NameN-[3-[(2S,6S,8S)-2-but-3-enyl-1,7-dioxaspiro[5.5]undecan-8-yl]propyl]-2-formylbenzamide
PubChem CID59456485
Molecular FormulaC24H33NO4
Molecular Weight399.53 g/mol
Exact Mass399.24
IUPAC NameN-[3-[(2S,6S,8S)-2-but-3-enyl-1,7-dioxaspiro[5.5]undecan-8-yl]propyl]-2-formylbenzamide
SMILESC=CCC[C@@H]1CCC[C@]2(CCC[C@@H](CCCNC(=O)c3ccccc3C=O)O2)O1
InChIInChI=1S/C24H33NO4/c1-2-3-10-20-11-6-15-24(28-20)16-7-12-21(29-24)13-8-17-25-23(27)22-14-5-4-9-19(22)18-26/h2,4-5,9,14,18,20-21H,1,3,6-8,10-13,15-17H2,(H,25,27)/t20-,21+,24+/m1/s1
InChIKeyBVIOTJOZSKUNTP-DPLHUUCSSA-N
XLogP4.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-2-formylbenzamide
CID 18508334
2-formyl-N-[(3E,5Z)-3-methylocta-3,5,7-trienyl]benzamide
CID 142265185
2-[(2-formylbenzoyl)amino]ethanesulfonic acid
CID 173328045
2-iodo-N-[2-(oxan-2-yl)ethyl]benzamide
CID 103993683
2-(2-cyclobutylethylcarbamoyl)benzoic acid
CID 113478591
2-[2-[2-[2-[(2-formylbenzoyl)amino]ethoxy]ethoxy]ethylamino]acetic acid
CID 59649148
2-[2-[3-(oxolan-2-yl)propylamino]ethyl]benzoic acid
CID 104546797
2-(but-3-enylcarbamoyl)benzenesulfinic acid
CID 166075138
2-[2-(methylamino)ethyl]-N-[2-(oxolan-2-yl)ethyl]benzamide
CID 104547635
3-aminopropyl-[3-[3-[6-[3-[(2-formylbenzoyl)amino]propyl-dimethylazaniumyl]hexanoylamino]propyl-dimethylazaniumyl]propyl]-dimethylazanium
CID 89104422
2-formyl-N-[(2S)-1-hydroxypropan-2-yl]benzamide
CID 87984886
N-(3-hydroxypropyl)-2-(oxolan-2-ylmethoxy)benzamide
CID 78854576

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,6S,8S)-2-but-3-enyl-1,7-dioxaspiro[5.5]undecan-8-yl]propyl]-2-formylbenzamide?
The IUPAC name of N-[3-[(2S,6S,8S)-2-but-3-enyl-1,7-dioxaspiro[5.5]undecan-8-yl]propyl]-2-formylbenzamide (CID 59456485) is N-[3-[(2S,6S,8S)-2-but-3-enyl-1,7-dioxaspiro[5.5]undecan-8-yl]propyl]-2-formylbenzamide.
What is the SMILES notation for N-[3-[(2S,6S,8S)-2-but-3-enyl-1,7-dioxaspiro[5.5]undecan-8-yl]propyl]-2-formylbenzamide?
The canonical SMILES for N-[3-[(2S,6S,8S)-2-but-3-enyl-1,7-dioxaspiro[5.5]undecan-8-yl]propyl]-2-formylbenzamide is C=CCC[C@@H]1CCC[C@]2(CCC[C@@H](CCCNC(=O)c3ccccc3C=O)O2)O1.
What is the InChIKey of N-[3-[(2S,6S,8S)-2-but-3-enyl-1,7-dioxaspiro[5.5]undecan-8-yl]propyl]-2-formylbenzamide?
The InChIKey is BVIOTJOZSKUNTP-DPLHUUCSSA-N. The full InChI is InChI=1S/C24H33NO4/c1-2-3-10-20-11-6-15-24(28-20)16-7-12-21(29-24)13-8-17-25-23(27)22-14-5-4-9-19(22)18-26/h2,4-5,9,14,18,20-21H,1,3,6-8,10-13,15-17H2,(H,25,27)/t20-,21+,24+/m1/s1.
What are the key properties of N-[3-[(2S,6S,8S)-2-but-3-enyl-1,7-dioxaspiro[5.5]undecan-8-yl]propyl]-2-formylbenzamide?
N-[3-[(2S,6S,8S)-2-but-3-enyl-1,7-dioxaspiro[5.5]undecan-8-yl]propyl]-2-formylbenzamide has a molecular weight of 399.53 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S,6S,8S)-2-but-3-enyl-1,7-dioxaspiro[5.5]undecan-8-yl]propyl]-2-formylbenzamide is sourced from PubChem (CID 59456485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).