propyl 4-hydroxy-3-(1-hydroxypropyl)-2-propan-2-ylidenehexanoate

C15H28O4 — CID 91286903

IUPACpropyl 4-hydroxy-3-(1-hydroxypropyl)-2-propan-2-ylidenehexanoate
SMILESCCCOC(=O)C(=C(C)C)C(C(O)CC)C(O)CC
InChIInChI=1S/C15H28O4/c1-6-9-19-15(18)13(10(4)5)14(11(16)7-2)12(17)8-3/h11-12,14,16-17H,6-9H2,1-5H3
InChIKeyZWTGJZQGUAIBDO-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.43
Rot. Bonds8

About propyl 4-hydroxy-3-(1-hydroxypropyl)-2-propan-2-ylidenehexanoate

propyl 4-hydroxy-3-(1-hydroxypropyl)-2-propan-2-ylidenehexanoate (PubChem CID 91286903) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is propyl 4-hydroxy-3-(1-hydroxypropyl)-2-propan-2-ylidenehexanoate.

Molecular Properties

Compound Namepropyl 4-hydroxy-3-(1-hydroxypropyl)-2-propan-2-ylidenehexanoate
PubChem CID91286903
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Namepropyl 4-hydroxy-3-(1-hydroxypropyl)-2-propan-2-ylidenehexanoate
SMILESCCCOC(=O)C(=C(C)C)C(C(O)CC)C(O)CC
InChIInChI=1S/C15H28O4/c1-6-9-19-15(18)13(10(4)5)14(11(16)7-2)12(17)8-3/h11-12,14,16-17H,6-9H2,1-5H3
InChIKeyZWTGJZQGUAIBDO-UHFFFAOYSA-N
XLogP2.43
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Eupatolide
CID 5281460
3-Epinobilin
CID 131752037
Nobilin
CID 102597438
[(3aR,4S,6E,9S,10Z,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 11953937
(3aR,4S,6E,10Z,11aR)-3a,4,5,8,9,11a-Hexahydro-4-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylenecyclodeca(b)furan-2(3H)-one
CID 5281498
Neobritannilactone B
CID 11528898
Kericembrenolide D
CID 10317290
[(3aR,4S,6E,9S,10Z,11aS)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 137656742
Allo-Schkuhriolide
CID 10015562
(4aR,5R)-5-hydroxy-7-methyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one
CID 16104905
(3aS,4R,5Z,9E,11aS)-3a,4,7,8,11,11a-Hexahydro-4-hydroxy-6-(hydroxymethyl)-10-methyl-3-methylenecyclodeca[b]furan-2(3H)-one
CID 5281424
Pycnolide
CID 11953938

Frequently Asked Questions

What is the IUPAC name of propyl 4-hydroxy-3-(1-hydroxypropyl)-2-propan-2-ylidenehexanoate?
The IUPAC name of propyl 4-hydroxy-3-(1-hydroxypropyl)-2-propan-2-ylidenehexanoate (CID 91286903) is propyl 4-hydroxy-3-(1-hydroxypropyl)-2-propan-2-ylidenehexanoate.
What is the SMILES notation for propyl 4-hydroxy-3-(1-hydroxypropyl)-2-propan-2-ylidenehexanoate?
The canonical SMILES for propyl 4-hydroxy-3-(1-hydroxypropyl)-2-propan-2-ylidenehexanoate is CCCOC(=O)C(=C(C)C)C(C(O)CC)C(O)CC.
What is the InChIKey of propyl 4-hydroxy-3-(1-hydroxypropyl)-2-propan-2-ylidenehexanoate?
The InChIKey is ZWTGJZQGUAIBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-6-9-19-15(18)13(10(4)5)14(11(16)7-2)12(17)8-3/h11-12,14,16-17H,6-9H2,1-5H3.
What are the key properties of propyl 4-hydroxy-3-(1-hydroxypropyl)-2-propan-2-ylidenehexanoate?
propyl 4-hydroxy-3-(1-hydroxypropyl)-2-propan-2-ylidenehexanoate has a molecular weight of 272.38 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-hydroxy-3-(1-hydroxypropyl)-2-propan-2-ylidenehexanoate is sourced from PubChem (CID 91286903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).