methyl N-[(E,1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate

C26H49NO4 — CID 25170832

IUPACmethyl N-[(E,1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate
SMILESCC/C=C/[C@H](NC(=O)OC)[C@@H]1OC(C)(C)O[C@H]1CCCCCCCCCCCCCC
InChIInChI=1S/C26H49NO4/c1-6-8-10-11-12-13-14-15-16-17-18-19-21-23-24(31-26(3,4)30-23)22(20-9-7-2)27-25(28)29-5/h9,20,22-24H,6-8,10-19,21H2,1-5H3,(H,27,28)/b20-9+/t22-,23-,24-/m0/s1
InChIKeyFLZSNVWJXHPRDP-GMQSLZHLSA-N
MW439.68 g/mol
LogP7.29
Rot. Bonds17

About methyl N-[(E,1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate

methyl N-[(E,1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate (PubChem CID 25170832) has the molecular formula C26H49NO4 and a molecular weight of 439.68 g/mol. Its IUPAC name is methyl N-[(E,1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E,1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate
PubChem CID25170832
Molecular FormulaC26H49NO4
Molecular Weight439.68 g/mol
Exact Mass439.37
IUPAC Namemethyl N-[(E,1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate
SMILESCC/C=C/[C@H](NC(=O)OC)[C@@H]1OC(C)(C)O[C@H]1CCCCCCCCCCCCCC
InChIInChI=1S/C26H49NO4/c1-6-8-10-11-12-13-14-15-16-17-18-19-21-23-24(31-26(3,4)30-23)22(20-9-7-2)27-25(28)29-5/h9,20,22-24H,6-8,10-19,21H2,1-5H3,(H,27,28)/b20-9+/t22-,23-,24-/m0/s1
InChIKeyFLZSNVWJXHPRDP-GMQSLZHLSA-N
XLogP7.29
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.68
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl N-[(E,1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E,1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate?
The IUPAC name of methyl N-[(E,1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate (CID 25170832) is methyl N-[(E,1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate.
What is the SMILES notation for methyl N-[(E,1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate?
The canonical SMILES for methyl N-[(E,1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate is CC/C=C/[C@H](NC(=O)OC)[C@@H]1OC(C)(C)O[C@H]1CCCCCCCCCCCCCC.
What is the InChIKey of methyl N-[(E,1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate?
The InChIKey is FLZSNVWJXHPRDP-GMQSLZHLSA-N. The full InChI is InChI=1S/C26H49NO4/c1-6-8-10-11-12-13-14-15-16-17-18-19-21-23-24(31-26(3,4)30-23)22(20-9-7-2)27-25(28)29-5/h9,20,22-24H,6-8,10-19,21H2,1-5H3,(H,27,28)/b20-9+/t22-,23-,24-/m0/s1.
What are the key properties of methyl N-[(E,1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate?
methyl N-[(E,1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate has a molecular weight of 439.68 g/mol, XLogP of 7.29, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E,1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-2-enyl]carbamate is sourced from PubChem (CID 25170832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).