(5-chloro-4-hydroxypentyl) prop-2-enoate

C8H13ClO3 — CID 173355763

IUPAC(5-chloro-4-hydroxypentyl) prop-2-enoate
SMILESC=CC(=O)OCCCC(O)CCl
InChIInChI=1S/C8H13ClO3/c1-2-8(11)12-5-3-4-7(10)6-9/h2,7,10H,1,3-6H2
InChIKeyDUHPLPLYZXNVRQ-UHFFFAOYSA-N
MW192.64 g/mol
LogP1.10
Rot. Bonds6

About (5-chloro-4-hydroxypentyl) prop-2-enoate

(5-chloro-4-hydroxypentyl) prop-2-enoate (PubChem CID 173355763) has the molecular formula C8H13ClO3 and a molecular weight of 192.64 g/mol. Its IUPAC name is (5-chloro-4-hydroxypentyl) prop-2-enoate.

Molecular Properties

Compound Name(5-chloro-4-hydroxypentyl) prop-2-enoate
PubChem CID173355763
Molecular FormulaC8H13ClO3
Molecular Weight192.64 g/mol
Exact Mass192.06
IUPAC Name(5-chloro-4-hydroxypentyl) prop-2-enoate
SMILESC=CC(=O)OCCCC(O)CCl
InChIInChI=1S/C8H13ClO3/c1-2-8(11)12-5-3-4-7(10)6-9/h2,7,10H,1,3-6H2
InChIKeyDUHPLPLYZXNVRQ-UHFFFAOYSA-N
XLogP1.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.64
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-hydroxy-5-prop-2-enoyloxypentyl) prop-2-enoate
CID 19429008
4-(3-chloro-2-hydroxypropoxy)butyl prop-2-enoate
CID 87737333
4-hydroxyoctyl prop-2-enoate
CID 142754995
2-chloroethyl prop-2-enoate;ruthenium
CID 90254573
2-chloroethyl prop-2-enoate
CID 16627
(4-hydroxy-5-trimethoxysilylpentyl) prop-2-enoate
CID 88656819
3,4-dichlorobutyl prop-2-enoate
CID 139672825
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
4-sulfanylhexyl prop-2-enoate
CID 141236879
4-methylhexyl prop-2-enoate
CID 58980362

Frequently Asked Questions

What is the IUPAC name of (5-chloro-4-hydroxypentyl) prop-2-enoate?
The IUPAC name of (5-chloro-4-hydroxypentyl) prop-2-enoate (CID 173355763) is (5-chloro-4-hydroxypentyl) prop-2-enoate.
What is the SMILES notation for (5-chloro-4-hydroxypentyl) prop-2-enoate?
The canonical SMILES for (5-chloro-4-hydroxypentyl) prop-2-enoate is C=CC(=O)OCCCC(O)CCl.
What is the InChIKey of (5-chloro-4-hydroxypentyl) prop-2-enoate?
The InChIKey is DUHPLPLYZXNVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO3/c1-2-8(11)12-5-3-4-7(10)6-9/h2,7,10H,1,3-6H2.
What are the key properties of (5-chloro-4-hydroxypentyl) prop-2-enoate?
(5-chloro-4-hydroxypentyl) prop-2-enoate has a molecular weight of 192.64 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-4-hydroxypentyl) prop-2-enoate is sourced from PubChem (CID 173355763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).