1-(3-hydroxypropoxy)propyl 2-chloroprop-2-enoate

C9H15ClO4 — CID 88836592

IUPAC1-(3-hydroxypropoxy)propyl 2-chloroprop-2-enoate
SMILESC=C(Cl)C(=O)OC(CC)OCCCO
InChIInChI=1S/C9H15ClO4/c1-3-8(13-6-4-5-11)14-9(12)7(2)10/h8,11H,2-6H2,1H3
InChIKeyGDNRCMLRFYQGLL-UHFFFAOYSA-N
MW222.67 g/mol
LogP1.42
Rot. Bonds7

About 1-(3-hydroxypropoxy)propyl 2-chloroprop-2-enoate

1-(3-hydroxypropoxy)propyl 2-chloroprop-2-enoate (PubChem CID 88836592) has the molecular formula C9H15ClO4 and a molecular weight of 222.67 g/mol. Its IUPAC name is 1-(3-hydroxypropoxy)propyl 2-chloroprop-2-enoate.

Molecular Properties

Compound Name1-(3-hydroxypropoxy)propyl 2-chloroprop-2-enoate
PubChem CID88836592
Molecular FormulaC9H15ClO4
Molecular Weight222.67 g/mol
Exact Mass222.07
IUPAC Name1-(3-hydroxypropoxy)propyl 2-chloroprop-2-enoate
SMILESC=C(Cl)C(=O)OC(CC)OCCCO
InChIInChI=1S/C9H15ClO4/c1-3-8(13-6-4-5-11)14-9(12)7(2)10/h8,11H,2-6H2,1H3
InChIKeyGDNRCMLRFYQGLL-UHFFFAOYSA-N
XLogP1.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-hydroxypropoxy)propyl 2-methylprop-2-enoate
CID 88728076
3-(1-ethoxypropoxy)propan-1-ol
CID 57019436
1-butoxypropyl 2-cyanoprop-2-enoate
CID 22266567
1-butoxypropyl methyl carbonate
CID 87247964
1-propoxypropyl 2-cyanoprop-2-enoate
CID 87744314
1-pentoxypropyl butanoate
CID 87362466
bis(1-butoxypropyl) dodecanedioate
CID 87198216
1-[3-(4-hydroxyphenyl)sulfonylpropoxy]propyl 2-methylprop-2-enoate
CID 19745482
3-[(2R)-butan-2-yl]oxypropan-1-ol
CID 5315839
1-hydroxyethyl 2-chloroprop-2-enoate
CID 22155739
3-hydroxypropyl 2-methylidenebutanoate
CID 54326039
1-(3-hydroxypropoxy)propan-1-ol;propanoic acid
CID 71440134

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropoxy)propyl 2-chloroprop-2-enoate?
The IUPAC name of 1-(3-hydroxypropoxy)propyl 2-chloroprop-2-enoate (CID 88836592) is 1-(3-hydroxypropoxy)propyl 2-chloroprop-2-enoate.
What is the SMILES notation for 1-(3-hydroxypropoxy)propyl 2-chloroprop-2-enoate?
The canonical SMILES for 1-(3-hydroxypropoxy)propyl 2-chloroprop-2-enoate is C=C(Cl)C(=O)OC(CC)OCCCO.
What is the InChIKey of 1-(3-hydroxypropoxy)propyl 2-chloroprop-2-enoate?
The InChIKey is GDNRCMLRFYQGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO4/c1-3-8(13-6-4-5-11)14-9(12)7(2)10/h8,11H,2-6H2,1H3.
What are the key properties of 1-(3-hydroxypropoxy)propyl 2-chloroprop-2-enoate?
1-(3-hydroxypropoxy)propyl 2-chloroprop-2-enoate has a molecular weight of 222.67 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropoxy)propyl 2-chloroprop-2-enoate is sourced from PubChem (CID 88836592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).