1,7-diisocyanatoheptane;2-methoxyethyl 2,2-bis(hydroxymethyl)butanoate

C18H32N2O7 — CID 159535711

IUPAC1,7-diisocyanatoheptane;2-methoxyethyl 2,2-bis(hydroxymethyl)butanoate
SMILESCCC(CO)(CO)C(=O)OCCOC.O=C=NCCCCCCCN=C=O
InChIInChI=1S/C9H14N2O2.C9H18O5/c12-8-10-6-4-2-1-3-5-7-11-9-13;1-3-9(6-10,7-11)8(12)14-5-4-13-2/h1-7H2;10-11H,3-7H2,1-2H3
InChIKeyMDOBPSHIIGLMQI-UHFFFAOYSA-N
MW388.46 g/mol
LogP1.17
Rot. Bonds15

About 1,7-diisocyanatoheptane;2-methoxyethyl 2,2-bis(hydroxymethyl)butanoate

1,7-diisocyanatoheptane;2-methoxyethyl 2,2-bis(hydroxymethyl)butanoate (PubChem CID 159535711) has the molecular formula C18H32N2O7 and a molecular weight of 388.46 g/mol. Its IUPAC name is 1,7-diisocyanatoheptane;2-methoxyethyl 2,2-bis(hydroxymethyl)butanoate.

Molecular Properties

Compound Name1,7-diisocyanatoheptane;2-methoxyethyl 2,2-bis(hydroxymethyl)butanoate
PubChem CID159535711
Molecular FormulaC18H32N2O7
Molecular Weight388.46 g/mol
Exact Mass388.22
IUPAC Name1,7-diisocyanatoheptane;2-methoxyethyl 2,2-bis(hydroxymethyl)butanoate
SMILESCCC(CO)(CO)C(=O)OCCOC.O=C=NCCCCCCCN=C=O
InChIInChI=1S/C9H14N2O2.C9H18O5/c12-8-10-6-4-2-1-3-5-7-11-9-13;1-3-9(6-10,7-11)8(12)14-5-4-13-2/h1-7H2;10-11H,3-7H2,1-2H3
InChIKeyMDOBPSHIIGLMQI-UHFFFAOYSA-N
XLogP1.17
TPSA134.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

heptadecyl 2,2-bis(hydroxymethyl)butanoate
CID 90164651
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-(aminomethyl)-2-ethylbutanoate
CID 104563189
ethyl 2-ethyl-2-(isocyanatomethyl)butanoate
CID 22163522
3-hydroxypropyl 2,2-diethylbutanoate
CID 174412834
2-isocyanatoethyl 2-ethyl-2,3,3-trimethylbutanoate
CID 163791335
dichloromethane;1,6-diisocyanatohexane;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-methoxyethyl N-(6-isocyanatohexyl)carbamate
CID 159237363
hexadecyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate
CID 139170510
2-(ethenoxymethylamino)ethyl 2,2-bis(hydroxymethyl)butanoate
CID 20751105
5-isocyanatopentyl (E)-but-2-enoate
CID 87826834
1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
27-isocyanatoheptacosyl dihydrogen phosphate
CID 87686114

Frequently Asked Questions

What is the IUPAC name of 1,7-diisocyanatoheptane;2-methoxyethyl 2,2-bis(hydroxymethyl)butanoate?
The IUPAC name of 1,7-diisocyanatoheptane;2-methoxyethyl 2,2-bis(hydroxymethyl)butanoate (CID 159535711) is 1,7-diisocyanatoheptane;2-methoxyethyl 2,2-bis(hydroxymethyl)butanoate.
What is the SMILES notation for 1,7-diisocyanatoheptane;2-methoxyethyl 2,2-bis(hydroxymethyl)butanoate?
The canonical SMILES for 1,7-diisocyanatoheptane;2-methoxyethyl 2,2-bis(hydroxymethyl)butanoate is CCC(CO)(CO)C(=O)OCCOC.O=C=NCCCCCCCN=C=O.
What is the InChIKey of 1,7-diisocyanatoheptane;2-methoxyethyl 2,2-bis(hydroxymethyl)butanoate?
The InChIKey is MDOBPSHIIGLMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2.C9H18O5/c12-8-10-6-4-2-1-3-5-7-11-9-13;1-3-9(6-10,7-11)8(12)14-5-4-13-2/h1-7H2;10-11H,3-7H2,1-2H3.
What are the key properties of 1,7-diisocyanatoheptane;2-methoxyethyl 2,2-bis(hydroxymethyl)butanoate?
1,7-diisocyanatoheptane;2-methoxyethyl 2,2-bis(hydroxymethyl)butanoate has a molecular weight of 388.46 g/mol, XLogP of 1.17, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-diisocyanatoheptane;2-methoxyethyl 2,2-bis(hydroxymethyl)butanoate is sourced from PubChem (CID 159535711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).