ethyl 3-hydroxy-4-[6-(4-hydroxybutyl)-4-methylideneoxan-2-yl]butanoate

C16H28O5 — CID 143880229

IUPACethyl 3-hydroxy-4-[6-(4-hydroxybutyl)-4-methylideneoxan-2-yl]butanoate
SMILESC=C1CC(CCCCO)OC(CC(O)CC(=O)OCC)C1
InChIInChI=1S/C16H28O5/c1-3-20-16(19)11-13(18)10-15-9-12(2)8-14(21-15)6-4-5-7-17/h13-15,17-18H,2-11H2,1H3
InChIKeyLWIFXMMXIBARQB-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.96
Rot. Bonds9

About ethyl 3-hydroxy-4-[6-(4-hydroxybutyl)-4-methylideneoxan-2-yl]butanoate

ethyl 3-hydroxy-4-[6-(4-hydroxybutyl)-4-methylideneoxan-2-yl]butanoate (PubChem CID 143880229) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-[6-(4-hydroxybutyl)-4-methylideneoxan-2-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-[6-(4-hydroxybutyl)-4-methylideneoxan-2-yl]butanoate
PubChem CID143880229
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Nameethyl 3-hydroxy-4-[6-(4-hydroxybutyl)-4-methylideneoxan-2-yl]butanoate
SMILESC=C1CC(CCCCO)OC(CC(O)CC(=O)OCC)C1
InChIInChI=1S/C16H28O5/c1-3-20-16(19)11-13(18)10-15-9-12(2)8-14(21-15)6-4-5-7-17/h13-15,17-18H,2-11H2,1H3
InChIKeyLWIFXMMXIBARQB-UHFFFAOYSA-N
XLogP1.96
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,4R,6S)-4-hydroxy-6-prop-2-enyloxan-2-yl]acetic acid
CID 165589844
Methyl [(2R,4S,6R)-6-allyl-4-hydroxytetrahydro-2H-pyran-2-yl]acetate
CID 24794383
methyl (5R)-5-hydroxy-3-methylidenedecanoate
CID 66552452
(1S,5R,7S)-7-((S)-2-Hydroxypent-4-en-1-yl)-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 71489708
Methyl (5s)-5-hydroxy-3-methylidenedecanoate
CID 72735314
methyl 2-[(2R,6S)-6-[(2S,4S,6R,7S)-2,4,6-trihydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate
CID 134846020
ethyl (3R,5S,6S)-6-hydroperoxy-3,5-dihydroxy-7-methyloct-7-enoate
CID 135016109
ethyl (3S,5S,6S)-6-hydroperoxy-3,5-dihydroxy-7-methyloct-7-enoate
CID 135016226
methyl 2-[(2R,6R)-6-(2-hydroxypent-4-enyl)oxan-2-yl]acetate
CID 135038309
methyl 2-[(2R,4S,6S)-4-hydroxy-6-prop-2-enyloxan-2-yl]acetate
CID 11769844
Propan-2-yl 5-hydroxy-6-methyl-3-oxohept-6-enoate
CID 14932204
tert-butyl (3S,5R)-3,5-dihydroxy-9-methyldec-8-enoate
CID 57259527

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-[6-(4-hydroxybutyl)-4-methylideneoxan-2-yl]butanoate?
The IUPAC name of ethyl 3-hydroxy-4-[6-(4-hydroxybutyl)-4-methylideneoxan-2-yl]butanoate (CID 143880229) is ethyl 3-hydroxy-4-[6-(4-hydroxybutyl)-4-methylideneoxan-2-yl]butanoate.
What is the SMILES notation for ethyl 3-hydroxy-4-[6-(4-hydroxybutyl)-4-methylideneoxan-2-yl]butanoate?
The canonical SMILES for ethyl 3-hydroxy-4-[6-(4-hydroxybutyl)-4-methylideneoxan-2-yl]butanoate is C=C1CC(CCCCO)OC(CC(O)CC(=O)OCC)C1.
What is the InChIKey of ethyl 3-hydroxy-4-[6-(4-hydroxybutyl)-4-methylideneoxan-2-yl]butanoate?
The InChIKey is LWIFXMMXIBARQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5/c1-3-20-16(19)11-13(18)10-15-9-12(2)8-14(21-15)6-4-5-7-17/h13-15,17-18H,2-11H2,1H3.
What are the key properties of ethyl 3-hydroxy-4-[6-(4-hydroxybutyl)-4-methylideneoxan-2-yl]butanoate?
ethyl 3-hydroxy-4-[6-(4-hydroxybutyl)-4-methylideneoxan-2-yl]butanoate has a molecular weight of 300.40 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-[6-(4-hydroxybutyl)-4-methylideneoxan-2-yl]butanoate is sourced from PubChem (CID 143880229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).