1-isocyanatodotriacontane

C33H65NO — CID 87857577

IUPAC1-isocyanatodotriacontane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN=C=O
InChIInChI=1S/C33H65NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-33-35/h2-32H2,1H3
InChIKeyDENCZFRTPQHXBD-UHFFFAOYSA-N
MW491.89 g/mol
LogP12.05
Rot. Bonds31

About 1-isocyanatodotriacontane

1-isocyanatodotriacontane (PubChem CID 87857577) has the molecular formula C33H65NO and a molecular weight of 491.89 g/mol. Its IUPAC name is 1-isocyanatodotriacontane.

Molecular Properties

Compound Name1-isocyanatodotriacontane
PubChem CID87857577
Molecular FormulaC33H65NO
Molecular Weight491.89 g/mol
Exact Mass491.51
IUPAC Name1-isocyanatodotriacontane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN=C=O
InChIInChI=1S/C33H65NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-33-35/h2-32H2,1H3
InChIKeyDENCZFRTPQHXBD-UHFFFAOYSA-N
XLogP12.05
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.89
LogP ≤ 512.05
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

1-isocyanatopentane;isocyanic acid
CID 88728305
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
1,8-diisocyanato-4-(isocyanatomethyl)octane;1-isocyanatononane
CID 18694582
3-hexyl-5,6-bis(8-isocyanatooctyl)-4-octylcyclohexene
CID 59381449
(1R,2R,3S,4S)-3-heptyl-1,2-bis(9-isocyanatononyl)-4-pentylcyclohexane
CID 98048681
1-(9-isocyanatononyl)-1-pentylcyclohexane
CID 21257289
2-isocyanatoethylbenzene;1-isocyanatooctadecane
CID 157275379
1-hexyl-3,4-bis(8-isocyanatooctyl)-2-octylcyclohexane
CID 18533272
1,4-diisocyanatocyclohexane;1,6-diisocyanatohexane;pentane
CID 174832166
(7S)-1,7-diisocyanatoundecane
CID 89383286

Frequently Asked Questions

What is the IUPAC name of 1-isocyanatodotriacontane?
The IUPAC name of 1-isocyanatodotriacontane (CID 87857577) is 1-isocyanatodotriacontane.
What is the SMILES notation for 1-isocyanatodotriacontane?
The canonical SMILES for 1-isocyanatodotriacontane is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN=C=O.
What is the InChIKey of 1-isocyanatodotriacontane?
The InChIKey is DENCZFRTPQHXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H65NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-33-35/h2-32H2,1H3.
What are the key properties of 1-isocyanatodotriacontane?
1-isocyanatodotriacontane has a molecular weight of 491.89 g/mol, XLogP of 12.05, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanatodotriacontane is sourced from PubChem (CID 87857577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).