1-isocyanatohexadec-1-ene

C17H31NO — CID 54347756

IUPAC1-isocyanatohexadec-1-ene
SMILESCCCCCCCCCCCCCCC=CN=C=O
InChIInChI=1S/C17H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19/h15-16H,2-14H2,1H3
InChIKeyUDMUYDIWCLWLDW-UHFFFAOYSA-N
MW265.44 g/mol
LogP5.93
Rot. Bonds14

About 1-isocyanatohexadec-1-ene

1-isocyanatohexadec-1-ene (PubChem CID 54347756) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is 1-isocyanatohexadec-1-ene.

Molecular Properties

Compound Name1-isocyanatohexadec-1-ene
PubChem CID54347756
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name1-isocyanatohexadec-1-ene
SMILESCCCCCCCCCCCCCCC=CN=C=O
InChIInChI=1S/C17H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19/h15-16H,2-14H2,1H3
InChIKeyUDMUYDIWCLWLDW-UHFFFAOYSA-N
XLogP5.93
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.44
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(E)-1-isocyanatooct-1-ene
CID 12573464
(Z)-5-isocyanatopent-4-en-1-ol
CID 117266992
(Z)-heptacos-11-ene
CID 56936074
(Z)-docos-9-ene
CID 11690102
(E)-hexadec-6-ene
CID 5352260
(E)-hexacos-10-ene
CID 22172169
(E)-nonacos-10-ene
CID 14367300
tetratriacont-8-ene
CID 123670593
(E)-icos-10-ene
CID 10468895
heptatriacont-13-ene
CID 71378710
(E)-docos-6-ene
CID 22172020
(24Z)-hexatriaconta-9,24-diene
CID 173127472

Frequently Asked Questions

What is the IUPAC name of 1-isocyanatohexadec-1-ene?
The IUPAC name of 1-isocyanatohexadec-1-ene (CID 54347756) is 1-isocyanatohexadec-1-ene.
What is the SMILES notation for 1-isocyanatohexadec-1-ene?
The canonical SMILES for 1-isocyanatohexadec-1-ene is CCCCCCCCCCCCCCC=CN=C=O.
What is the InChIKey of 1-isocyanatohexadec-1-ene?
The InChIKey is UDMUYDIWCLWLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19/h15-16H,2-14H2,1H3.
What are the key properties of 1-isocyanatohexadec-1-ene?
1-isocyanatohexadec-1-ene has a molecular weight of 265.44 g/mol, XLogP of 5.93, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanatohexadec-1-ene is sourced from PubChem (CID 54347756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).