3-hydroxypropyl 6-chloro-5-hydroxy-2-methylhex-2-enoate

C10H17ClO4 — CID 91373146

IUPAC3-hydroxypropyl 6-chloro-5-hydroxy-2-methylhex-2-enoate
SMILESCC(=CCC(O)CCl)C(=O)OCCCO
InChIInChI=1S/C10H17ClO4/c1-8(3-4-9(13)7-11)10(14)15-6-2-5-12/h3,9,12-13H,2,4-7H2,1H3
InChIKeyZFSINSVVVZKRME-UHFFFAOYSA-N
MW236.69 g/mol
LogP0.85
Rot. Bonds7

About 3-hydroxypropyl 6-chloro-5-hydroxy-2-methylhex-2-enoate

3-hydroxypropyl 6-chloro-5-hydroxy-2-methylhex-2-enoate (PubChem CID 91373146) has the molecular formula C10H17ClO4 and a molecular weight of 236.69 g/mol. Its IUPAC name is 3-hydroxypropyl 6-chloro-5-hydroxy-2-methylhex-2-enoate.

Molecular Properties

Compound Name3-hydroxypropyl 6-chloro-5-hydroxy-2-methylhex-2-enoate
PubChem CID91373146
Molecular FormulaC10H17ClO4
Molecular Weight236.69 g/mol
Exact Mass236.08
IUPAC Name3-hydroxypropyl 6-chloro-5-hydroxy-2-methylhex-2-enoate
SMILESCC(=CCC(O)CCl)C(=O)OCCCO
InChIInChI=1S/C10H17ClO4/c1-8(3-4-9(13)7-11)10(14)15-6-2-5-12/h3,9,12-13H,2,4-7H2,1H3
InChIKeyZFSINSVVVZKRME-UHFFFAOYSA-N
XLogP0.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.69
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Xylogiblactone A
CID 139585586
6-Chloro-5-hydroxy-2-methylhex-2-enoic acid
CID 57221529
ethyl (E,4R,5R)-6-chloro-5-hydroxy-2,4-dimethylhex-2-enoate
CID 89758184
ethyl (E,4R,5R)-6-chloro-5-hydroxy-4-methylhex-2-enoate
CID 89758185
ethyl (E,4R,5R)-6-chloro-4-ethyl-5-hydroxyhex-2-enoate
CID 89758187
(2R)-2-[(1S,2S,3S)-3-chloro-1,2-dihydroxybutyl]-4-methyl-2H-furan-5-one
CID 139042198
6-Chloro-5-(5-chloro-2-methylpent-2-enoyl)oxy-2-methylhex-2-enoic acid
CID 57079578
(2-Chloroacetyl) 5-hydroxy-2-methylpent-2-enoate
CID 57289986
Oxiran-2-ylmethyl 4,6-dichloro-5-hydroxy-2-methylhex-2-enoate
CID 57318194
(E)-6-chloro-5-hydroxy-2-methylhex-2-enoic acid
CID 87108396
ethyl (E,5R)-6-chloro-5-hydroxyhex-2-enoate
CID 89771362
5-(2-Chloroacetyl)oxy-2-methylhex-2-enoic acid
CID 90694238

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 6-chloro-5-hydroxy-2-methylhex-2-enoate?
The IUPAC name of 3-hydroxypropyl 6-chloro-5-hydroxy-2-methylhex-2-enoate (CID 91373146) is 3-hydroxypropyl 6-chloro-5-hydroxy-2-methylhex-2-enoate.
What is the SMILES notation for 3-hydroxypropyl 6-chloro-5-hydroxy-2-methylhex-2-enoate?
The canonical SMILES for 3-hydroxypropyl 6-chloro-5-hydroxy-2-methylhex-2-enoate is CC(=CCC(O)CCl)C(=O)OCCCO.
What is the InChIKey of 3-hydroxypropyl 6-chloro-5-hydroxy-2-methylhex-2-enoate?
The InChIKey is ZFSINSVVVZKRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClO4/c1-8(3-4-9(13)7-11)10(14)15-6-2-5-12/h3,9,12-13H,2,4-7H2,1H3.
What are the key properties of 3-hydroxypropyl 6-chloro-5-hydroxy-2-methylhex-2-enoate?
3-hydroxypropyl 6-chloro-5-hydroxy-2-methylhex-2-enoate has a molecular weight of 236.69 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 6-chloro-5-hydroxy-2-methylhex-2-enoate is sourced from PubChem (CID 91373146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).