1,3-dichloropropan-2-yloxymethanol;prop-2-enyl acetate

C9H16Cl2O4 — CID 174772762

IUPAC1,3-dichloropropan-2-yloxymethanol;prop-2-enyl acetate
SMILESC=CCOC(C)=O.OCOC(CCl)CCl
InChIInChI=1S/C5H8O2.C4H8Cl2O2/c1-3-4-7-5(2)6;5-1-4(2-6)8-3-7/h3H,1,4H2,2H3;4,7H,1-3H2
InChIKeyLPXGUZSHRYLDEW-UHFFFAOYSA-N
MW259.13 g/mol
LogP1.53
Rot. Bonds6

About 1,3-dichloropropan-2-yloxymethanol;prop-2-enyl acetate

1,3-dichloropropan-2-yloxymethanol;prop-2-enyl acetate (PubChem CID 174772762) has the molecular formula C9H16Cl2O4 and a molecular weight of 259.13 g/mol. Its IUPAC name is 1,3-dichloropropan-2-yloxymethanol;prop-2-enyl acetate.

Molecular Properties

Compound Name1,3-dichloropropan-2-yloxymethanol;prop-2-enyl acetate
PubChem CID174772762
Molecular FormulaC9H16Cl2O4
Molecular Weight259.13 g/mol
Exact Mass258.04
IUPAC Name1,3-dichloropropan-2-yloxymethanol;prop-2-enyl acetate
SMILESC=CCOC(C)=O.OCOC(CCl)CCl
InChIInChI=1S/C5H8O2.C4H8Cl2O2/c1-3-4-7-5(2)6;5-1-4(2-6)8-3-7/h3H,1,4H2,2H3;4,7H,1-3H2
InChIKeyLPXGUZSHRYLDEW-UHFFFAOYSA-N
XLogP1.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.13
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

butan-2-one;prop-2-enyl acetate
CID 118347758
1,1-dimethoxyethane;prop-2-enyl acetate
CID 87678916
4-hydroxybutyl acetate;prop-2-enyl acetate
CID 88766466
2-hydroxyethyl 2-methylprop-2-enoate;prop-2-enyl acetate
CID 175328029
CID 102351890
CID 102351890
prop-2-enyl 2-aminopropanoate
CID 91515395
prop-2-enyl 2-(acetyloxymethyl)prop-2-enoate
CID 87121209
prop-2-enyl 3-chloro-4-oxopentanoate
CID 87737701
3-prop-2-enoxybut-3-en-2-one
CID 71774350
chloroethene;ethyl acetate
CID 19771492
4-hydroxybut-2-enyl acetate
CID 54073989
2-(2-prop-2-enoxyethoxy)ethyl acetate
CID 525147

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloropropan-2-yloxymethanol;prop-2-enyl acetate?
The IUPAC name of 1,3-dichloropropan-2-yloxymethanol;prop-2-enyl acetate (CID 174772762) is 1,3-dichloropropan-2-yloxymethanol;prop-2-enyl acetate.
What is the SMILES notation for 1,3-dichloropropan-2-yloxymethanol;prop-2-enyl acetate?
The canonical SMILES for 1,3-dichloropropan-2-yloxymethanol;prop-2-enyl acetate is C=CCOC(C)=O.OCOC(CCl)CCl.
What is the InChIKey of 1,3-dichloropropan-2-yloxymethanol;prop-2-enyl acetate?
The InChIKey is LPXGUZSHRYLDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C4H8Cl2O2/c1-3-4-7-5(2)6;5-1-4(2-6)8-3-7/h3H,1,4H2,2H3;4,7H,1-3H2.
What are the key properties of 1,3-dichloropropan-2-yloxymethanol;prop-2-enyl acetate?
1,3-dichloropropan-2-yloxymethanol;prop-2-enyl acetate has a molecular weight of 259.13 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloropropan-2-yloxymethanol;prop-2-enyl acetate is sourced from PubChem (CID 174772762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).