prop-2-ynyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate

C14H21NO2 — CID 58895243

IUPACprop-2-ynyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate
SMILESC#CCOC(=O)NC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C14H21NO2/c1-5-11-17-14(16)15-10-9-13(4)8-6-7-12(2)3/h1,7,9H,6,8,10-11H2,2-4H3,(H,15,16)/b13-9+
InChIKeyGDAKYDHFRPHIIN-UKTHLTGXSA-N
MW235.33 g/mol
LogP3.04
Rot. Bonds6

About prop-2-ynyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate

prop-2-ynyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate (PubChem CID 58895243) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is prop-2-ynyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate.

Molecular Properties

Compound Nameprop-2-ynyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate
PubChem CID58895243
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nameprop-2-ynyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate
SMILESC#CCOC(=O)NC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C14H21NO2/c1-5-11-17-14(16)15-10-9-13(4)8-6-7-12(2)3/h1,7,9H,6,8,10-11H2,2-4H3,(H,15,16)/b13-9+
InChIKeyGDAKYDHFRPHIIN-UKTHLTGXSA-N
XLogP3.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze prop-2-ynyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate 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

methyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate
CID 10656136
N-[(2Z)-3,7-dimethylocta-2,6-dienyl]acetamide
CID 14993064
N,N'-bis[(2E)-3,7-dimethylocta-2,6-dienyl]oxamide
CID 59266741
N,N'-bis(3,7-dimethylocta-2,6-dienyl)but-2-enediamide
CID 71441350
(2Z)-N-[(2Z)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethylocta-2,6-dienamide
CID 59793401
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-oxopentanamide
CID 118119915
N-[(2E)-3,7-dimethylocta-2,6-dienyl]butanamide
CID 59793391
(2Z)-3,7-dimethyl-1-prop-2-ynoxyocta-2,6-diene
CID 102264216
(E)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]but-2-enamide
CID 11521413
ethyl N-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]carbamate
CID 53467733
(2E)-N-chloro-3,7-dimethylocta-2,6-dien-1-amine
CID 141263523
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate?
The IUPAC name of prop-2-ynyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate (CID 58895243) is prop-2-ynyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate.
What is the SMILES notation for prop-2-ynyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate?
The canonical SMILES for prop-2-ynyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate is C#CCOC(=O)NC/C=C(\C)CCC=C(C)C.
What is the InChIKey of prop-2-ynyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate?
The InChIKey is GDAKYDHFRPHIIN-UKTHLTGXSA-N. The full InChI is InChI=1S/C14H21NO2/c1-5-11-17-14(16)15-10-9-13(4)8-6-7-12(2)3/h1,7,9H,6,8,10-11H2,2-4H3,(H,15,16)/b13-9+.
What are the key properties of prop-2-ynyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate?
prop-2-ynyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate has a molecular weight of 235.33 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate is sourced from PubChem (CID 58895243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).