1-dodecoxy-3-isocyanatobenzene

C19H29NO2 — CID 175422934

IUPAC1-dodecoxy-3-isocyanatobenzene
SMILESCCCCCCCCCCCCOc1cccc(N=C=O)c1
InChIInChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-11-15-22-19-14-12-13-18(16-19)20-17-21/h12-14,16H,2-11,15H2,1H3
InChIKeyQDRVTLNPTBFQLN-UHFFFAOYSA-N
MW303.45 g/mol
LogP5.95
Rot. Bonds13

About 1-dodecoxy-3-isocyanatobenzene

1-dodecoxy-3-isocyanatobenzene (PubChem CID 175422934) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-dodecoxy-3-isocyanatobenzene.

Molecular Properties

Compound Name1-dodecoxy-3-isocyanatobenzene
PubChem CID175422934
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name1-dodecoxy-3-isocyanatobenzene
SMILESCCCCCCCCCCCCOc1cccc(N=C=O)c1
InChIInChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-11-15-22-19-14-12-13-18(16-19)20-17-21/h12-14,16H,2-11,15H2,1H3
InChIKeyQDRVTLNPTBFQLN-UHFFFAOYSA-N
XLogP5.95
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.45
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1,3-dihexadecoxybenzene
CID 12686834
1,3-bis(2-hexoxyethoxy)benzene
CID 118037379
1-hexadecoxy-3-methylbenzene
CID 154641790
1-methyl-3-pentadecoxybenzene
CID 154641822
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
formic acid;3-hexoxyphenol
CID 174800460
2-butoxy-1,4-diisocyanatobenzene
CID 139627431
3-dodecoxyphenol
CID 15719132
tris(3-tetradecoxyphenyl) phosphate
CID 139759715
azane;1-ethoxy-3-pentoxybenzene
CID 68858003
(3-hexoxyphenyl)cyanamide
CID 54806628
1-(methoxymethoxy)-3-octoxybenzene
CID 175530197

Frequently Asked Questions

What is the IUPAC name of 1-dodecoxy-3-isocyanatobenzene?
The IUPAC name of 1-dodecoxy-3-isocyanatobenzene (CID 175422934) is 1-dodecoxy-3-isocyanatobenzene.
What is the SMILES notation for 1-dodecoxy-3-isocyanatobenzene?
The canonical SMILES for 1-dodecoxy-3-isocyanatobenzene is CCCCCCCCCCCCOc1cccc(N=C=O)c1.
What is the InChIKey of 1-dodecoxy-3-isocyanatobenzene?
The InChIKey is QDRVTLNPTBFQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-10-11-15-22-19-14-12-13-18(16-19)20-17-21/h12-14,16H,2-11,15H2,1H3.
What are the key properties of 1-dodecoxy-3-isocyanatobenzene?
1-dodecoxy-3-isocyanatobenzene has a molecular weight of 303.45 g/mol, XLogP of 5.95, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecoxy-3-isocyanatobenzene is sourced from PubChem (CID 175422934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).