4-(2-isocyanatoethyl)-1,7-bis(2-methylpropoxy)heptan-4-ol

C18H35NO4 — CID 151928786

IUPAC4-(2-isocyanatoethyl)-1,7-bis(2-methylpropoxy)heptan-4-ol
SMILESCC(C)COCCCC(O)(CCCOCC(C)C)CCN=C=O
InChIInChI=1S/C18H35NO4/c1-16(2)13-22-11-5-7-18(21,9-10-19-15-20)8-6-12-23-14-17(3)4/h16-17,21H,5-14H2,1-4H3
InChIKeySYIJRQGVLIRITD-UHFFFAOYSA-N
MW329.48 g/mol
LogP3.35
Rot. Bonds15

About 4-(2-isocyanatoethyl)-1,7-bis(2-methylpropoxy)heptan-4-ol

4-(2-isocyanatoethyl)-1,7-bis(2-methylpropoxy)heptan-4-ol (PubChem CID 151928786) has the molecular formula C18H35NO4 and a molecular weight of 329.48 g/mol. Its IUPAC name is 4-(2-isocyanatoethyl)-1,7-bis(2-methylpropoxy)heptan-4-ol.

Molecular Properties

Compound Name4-(2-isocyanatoethyl)-1,7-bis(2-methylpropoxy)heptan-4-ol
PubChem CID151928786
Molecular FormulaC18H35NO4
Molecular Weight329.48 g/mol
Exact Mass329.26
IUPAC Name4-(2-isocyanatoethyl)-1,7-bis(2-methylpropoxy)heptan-4-ol
SMILESCC(C)COCCCC(O)(CCCOCC(C)C)CCN=C=O
InChIInChI=1S/C18H35NO4/c1-16(2)13-22-11-5-7-18(21,9-10-19-15-20)8-6-12-23-14-17(3)4/h16-17,21H,5-14H2,1-4H3
InChIKeySYIJRQGVLIRITD-UHFFFAOYSA-N
XLogP3.35
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-methyl-1-[3-(2-methylpropoxy)propoxy]propane
CID 22020669
1,2,3-tris(3-isocyanatopropoxy)propane
CID 19378035
1-isocyanato-6-(6-isocyanatohexoxy)hexane
CID 139782672
10,10-dimethyl-1-(2-methylpropoxy)undecane
CID 151746454
[2-methyl-5-(2-methylpropoxy)pentan-2-yl]hydrazine
CID 142399803
5-(3-isocyanatopropoxymethyl)undecane
CID 88802607
2-hydroxy-2-methyl-N-[3-(2-methylpropoxy)propyl]propanamide
CID 104936506
3-[2-(2-methylpropoxy)ethoxy]propan-1-ol
CID 106448655
4-isocyanatobutyl 2-methylpropanoate
CID 163727175
6-methyl-1-[2-(2-methylpropoxy)ethoxy]heptan-4-one
CID 159838894
2-[2-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 6428225
methyl 2-methyl-5-[2-(2-methylpropoxy)ethoxy]-2-(propan-2-ylamino)pentanoate
CID 106448960

Frequently Asked Questions

What is the IUPAC name of 4-(2-isocyanatoethyl)-1,7-bis(2-methylpropoxy)heptan-4-ol?
The IUPAC name of 4-(2-isocyanatoethyl)-1,7-bis(2-methylpropoxy)heptan-4-ol (CID 151928786) is 4-(2-isocyanatoethyl)-1,7-bis(2-methylpropoxy)heptan-4-ol.
What is the SMILES notation for 4-(2-isocyanatoethyl)-1,7-bis(2-methylpropoxy)heptan-4-ol?
The canonical SMILES for 4-(2-isocyanatoethyl)-1,7-bis(2-methylpropoxy)heptan-4-ol is CC(C)COCCCC(O)(CCCOCC(C)C)CCN=C=O.
What is the InChIKey of 4-(2-isocyanatoethyl)-1,7-bis(2-methylpropoxy)heptan-4-ol?
The InChIKey is SYIJRQGVLIRITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO4/c1-16(2)13-22-11-5-7-18(21,9-10-19-15-20)8-6-12-23-14-17(3)4/h16-17,21H,5-14H2,1-4H3.
What are the key properties of 4-(2-isocyanatoethyl)-1,7-bis(2-methylpropoxy)heptan-4-ol?
4-(2-isocyanatoethyl)-1,7-bis(2-methylpropoxy)heptan-4-ol has a molecular weight of 329.48 g/mol, XLogP of 3.35, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-isocyanatoethyl)-1,7-bis(2-methylpropoxy)heptan-4-ol is sourced from PubChem (CID 151928786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).