3-(3-isocyanatopropoxy)-3-methylbutan-1-ol

C9H17NO3 — CID 165125344

IUPAC3-(3-isocyanatopropoxy)-3-methylbutan-1-ol
SMILESCC(C)(CCO)OCCCN=C=O
InChIInChI=1S/C9H17NO3/c1-9(2,4-6-11)13-7-3-5-10-8-12/h11H,3-7H2,1-2H3
InChIKeyQLGDFAPCVWRCTF-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.89
Rot. Bonds7

About 3-(3-isocyanatopropoxy)-3-methylbutan-1-ol

3-(3-isocyanatopropoxy)-3-methylbutan-1-ol (PubChem CID 165125344) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-(3-isocyanatopropoxy)-3-methylbutan-1-ol.

Molecular Properties

Compound Name3-(3-isocyanatopropoxy)-3-methylbutan-1-ol
PubChem CID165125344
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name3-(3-isocyanatopropoxy)-3-methylbutan-1-ol
SMILESCC(C)(CCO)OCCCN=C=O
InChIInChI=1S/C9H17NO3/c1-9(2,4-6-11)13-7-3-5-10-8-12/h11H,3-7H2,1-2H3
InChIKeyQLGDFAPCVWRCTF-UHFFFAOYSA-N
XLogP0.89
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-isocyanato-4-(trifluoromethoxy)butane
CID 91926873
13-isocyanatotridecan-1-ol
CID 87683685
14-isocyanatotetradecan-1-ol
CID 87683620
9-isocyanatononan-1-ol
CID 87686288
3-(methoxymethoxy)-3-methylbutan-1-ol
CID 55264350
1,15-diisocyanatopentadecane
CID 14454785
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
3-[3-[2-hydroxy-3-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropoxy]-3-methylbutoxy]-3-methylbutan-1-ol
CID 121265139
3-[1,1-bis(3-hydroxypropoxy)ethoxy]propan-1-ol
CID 87545299
2-isocyanatoethanol;isocyanic acid
CID 146464763
1-isocyanato-6-(6-isocyanatohexoxy)hexane
CID 139782672
3-fluoro-1-isocyanato-3-methylbutane
CID 84762303

Frequently Asked Questions

What is the IUPAC name of 3-(3-isocyanatopropoxy)-3-methylbutan-1-ol?
The IUPAC name of 3-(3-isocyanatopropoxy)-3-methylbutan-1-ol (CID 165125344) is 3-(3-isocyanatopropoxy)-3-methylbutan-1-ol.
What is the SMILES notation for 3-(3-isocyanatopropoxy)-3-methylbutan-1-ol?
The canonical SMILES for 3-(3-isocyanatopropoxy)-3-methylbutan-1-ol is CC(C)(CCO)OCCCN=C=O.
What is the InChIKey of 3-(3-isocyanatopropoxy)-3-methylbutan-1-ol?
The InChIKey is QLGDFAPCVWRCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-9(2,4-6-11)13-7-3-5-10-8-12/h11H,3-7H2,1-2H3.
What are the key properties of 3-(3-isocyanatopropoxy)-3-methylbutan-1-ol?
3-(3-isocyanatopropoxy)-3-methylbutan-1-ol has a molecular weight of 187.24 g/mol, XLogP of 0.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-isocyanatopropoxy)-3-methylbutan-1-ol is sourced from PubChem (CID 165125344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).