3-butoxypropyl carbonochloridate

C8H15ClO3 — CID 139806426

IUPAC3-butoxypropyl carbonochloridate
SMILESCCCCOCCCOC(=O)Cl
InChIInChI=1S/C8H15ClO3/c1-2-3-5-11-6-4-7-12-8(9)10/h2-7H2,1H3
InChIKeyKUSOMZXAXZDMMT-UHFFFAOYSA-N
MW194.66 g/mol
LogP2.57
Rot. Bonds7

About 3-butoxypropyl carbonochloridate

3-butoxypropyl carbonochloridate (PubChem CID 139806426) has the molecular formula C8H15ClO3 and a molecular weight of 194.66 g/mol. Its IUPAC name is 3-butoxypropyl carbonochloridate.

Molecular Properties

Compound Name3-butoxypropyl carbonochloridate
PubChem CID139806426
Molecular FormulaC8H15ClO3
Molecular Weight194.66 g/mol
Exact Mass194.07
IUPAC Name3-butoxypropyl carbonochloridate
SMILESCCCCOCCCOC(=O)Cl
InChIInChI=1S/C8H15ClO3/c1-2-3-5-11-6-4-7-12-8(9)10/h2-7H2,1H3
InChIKeyKUSOMZXAXZDMMT-UHFFFAOYSA-N
XLogP2.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.66
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-butoxypropyl butyl carbonate
CID 87247588
nonadecyl carbonochloridate
CID 20513602
henicosyl carbonochloridate
CID 14150828
3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propyl 4-[4-[3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propoxy]-4-oxobutoxy]butanoate
CID 139796293
2-(3-methoxypropoxy)ethyl carbonochloridate
CID 103176615
1-butoxybutane;propan-2-one
CID 18424800
3-butoxypropyl 2-bromoacetate
CID 139661180
acetic acid;1-butoxybutane
CID 22256220
bis(3-propoxypropyl) carbonate
CID 90300554
bis[2-(2-butoxyethoxy)ethyl] oxalate
CID 3521781
3-octoxypropyl acetate
CID 21272964
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl hydrogen carbonate
CID 87841701

Frequently Asked Questions

What is the IUPAC name of 3-butoxypropyl carbonochloridate?
The IUPAC name of 3-butoxypropyl carbonochloridate (CID 139806426) is 3-butoxypropyl carbonochloridate.
What is the SMILES notation for 3-butoxypropyl carbonochloridate?
The canonical SMILES for 3-butoxypropyl carbonochloridate is CCCCOCCCOC(=O)Cl.
What is the InChIKey of 3-butoxypropyl carbonochloridate?
The InChIKey is KUSOMZXAXZDMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO3/c1-2-3-5-11-6-4-7-12-8(9)10/h2-7H2,1H3.
What are the key properties of 3-butoxypropyl carbonochloridate?
3-butoxypropyl carbonochloridate has a molecular weight of 194.66 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxypropyl carbonochloridate is sourced from PubChem (CID 139806426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).