carbonic acid;3-chloro-1-methoxybutane

C6H13ClO4 — CID 86749865

IUPACcarbonic acid;3-chloro-1-methoxybutane
SMILESCOCCC(C)Cl.O=C(O)O
InChIInChI=1S/C5H11ClO.CH2O3/c1-5(6)3-4-7-2;2-1(3)4/h5H,3-4H2,1-2H3;(H2,2,3,4)
InChIKeyYJTAFVPEDKYYLZ-UHFFFAOYSA-N
MW184.62 g/mol
LogP1.87
Rot. Bonds3

About carbonic acid;3-chloro-1-methoxybutane

carbonic acid;3-chloro-1-methoxybutane (PubChem CID 86749865) has the molecular formula C6H13ClO4 and a molecular weight of 184.62 g/mol. Its IUPAC name is carbonic acid;3-chloro-1-methoxybutane.

Molecular Properties

Compound Namecarbonic acid;3-chloro-1-methoxybutane
PubChem CID86749865
Molecular FormulaC6H13ClO4
Molecular Weight184.62 g/mol
Exact Mass184.05
IUPAC Namecarbonic acid;3-chloro-1-methoxybutane
SMILESCOCCC(C)Cl.O=C(O)O
InChIInChI=1S/C5H11ClO.CH2O3/c1-5(6)3-4-7-2;2-1(3)4/h5H,3-4H2,1-2H3;(H2,2,3,4)
InChIKeyYJTAFVPEDKYYLZ-UHFFFAOYSA-N
XLogP1.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.62
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azane;4-methoxy-2-methylbutanoic acid
CID 174560200
6-methoxy-3,4-dimethylhexanoic acid
CID 116500421
3-chlorobutyl 2,2-dimethylpropanoate
CID 11672837
2-fluoro-5-methoxy-3-methylpentanoic acid
CID 81357953
2-methoxy-N-(4-methoxybutan-2-yl)acetamide
CID 62612246
3-(4-methoxybutan-2-ylamino)-3-oxopropanoic acid
CID 64604730
2-[4-methoxybutan-2-yl(methyl)amino]acetic acid
CID 65056386
3-chlorobutyl butanoate
CID 11622436
2-hydroxy-5-methoxy-3-methyl-2-propan-2-ylpentanoic acid
CID 79304211
2-hydroxy-6-methoxy-4-methylhexan-3-one
CID 103451528
2,5-dichlorohexanoic acid
CID 101280267
1,2-dimethoxyethane;propan-2-yl hydrogen carbonate
CID 175458709

Frequently Asked Questions

What is the IUPAC name of carbonic acid;3-chloro-1-methoxybutane?
The IUPAC name of carbonic acid;3-chloro-1-methoxybutane (CID 86749865) is carbonic acid;3-chloro-1-methoxybutane.
What is the SMILES notation for carbonic acid;3-chloro-1-methoxybutane?
The canonical SMILES for carbonic acid;3-chloro-1-methoxybutane is COCCC(C)Cl.O=C(O)O.
What is the InChIKey of carbonic acid;3-chloro-1-methoxybutane?
The InChIKey is YJTAFVPEDKYYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11ClO.CH2O3/c1-5(6)3-4-7-2;2-1(3)4/h5H,3-4H2,1-2H3;(H2,2,3,4).
What are the key properties of carbonic acid;3-chloro-1-methoxybutane?
carbonic acid;3-chloro-1-methoxybutane has a molecular weight of 184.62 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;3-chloro-1-methoxybutane is sourced from PubChem (CID 86749865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).