decyl 3,8-dihydroxy-2-methylideneoctanoate

C19H36O4 — CID 87205912

IUPACdecyl 3,8-dihydroxy-2-methylideneoctanoate
SMILESC=C(C(=O)OCCCCCCCCCC)C(O)CCCCCO
InChIInChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-13-16-23-19(22)17(2)18(21)14-11-10-12-15-20/h18,20-21H,2-16H2,1H3
InChIKeyRHNKKDJXTHIEIX-UHFFFAOYSA-N
MW328.49 g/mol
LogP4.14
Rot. Bonds16

About decyl 3,8-dihydroxy-2-methylideneoctanoate

decyl 3,8-dihydroxy-2-methylideneoctanoate (PubChem CID 87205912) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is decyl 3,8-dihydroxy-2-methylideneoctanoate.

Molecular Properties

Compound Namedecyl 3,8-dihydroxy-2-methylideneoctanoate
PubChem CID87205912
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Namedecyl 3,8-dihydroxy-2-methylideneoctanoate
SMILESC=C(C(=O)OCCCCCCCCCC)C(O)CCCCCO
InChIInChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-13-16-23-19(22)17(2)18(21)14-11-10-12-15-20/h18,20-21H,2-16H2,1H3
InChIKeyRHNKKDJXTHIEIX-UHFFFAOYSA-N
XLogP4.14
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-5-oxo-2-tridecyl-2,5-dihydrofuran-3-carboxylic acid
CID 89841
(R)-2-Tridecyl-2,5-dihydro-4-methyl-5-oxo-3-furoic acid
CID 21116528
4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylic acid
CID 9927283
[(9R,10E,11aS)-3-(hydroxymethyl)-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate
CID 13895746
Ethyl 2-[cyclohexyl(hydroxy)methyl]prop-2-enoate
CID 11241315
[(9S,10E,11aR)-3-(hydroxymethyl)-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate
CID 13895747
(2R)-2-(14-carboxytetradecyl)-4-methyl-5-oxo-2H-furan-3-carboxylic acid
CID 14655935
Acaterin
CID 126830
[(9R,10E,11aS)-3-(hydroxymethyl)-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate
CID 132580937
4-(1-hydroxyhexyl)-2H-furan-5-one
CID 14226622
(2S)-4-methyl-5-oxo-2-pentadecyl-2H-furan-3-carboxylic acid
CID 132578553
(2S)-2-hexadecyl-4-methyl-5-oxo-2H-furan-3-carboxylic acid
CID 132578554

Frequently Asked Questions

What is the IUPAC name of decyl 3,8-dihydroxy-2-methylideneoctanoate?
The IUPAC name of decyl 3,8-dihydroxy-2-methylideneoctanoate (CID 87205912) is decyl 3,8-dihydroxy-2-methylideneoctanoate.
What is the SMILES notation for decyl 3,8-dihydroxy-2-methylideneoctanoate?
The canonical SMILES for decyl 3,8-dihydroxy-2-methylideneoctanoate is C=C(C(=O)OCCCCCCCCCC)C(O)CCCCCO.
What is the InChIKey of decyl 3,8-dihydroxy-2-methylideneoctanoate?
The InChIKey is RHNKKDJXTHIEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-13-16-23-19(22)17(2)18(21)14-11-10-12-15-20/h18,20-21H,2-16H2,1H3.
What are the key properties of decyl 3,8-dihydroxy-2-methylideneoctanoate?
decyl 3,8-dihydroxy-2-methylideneoctanoate has a molecular weight of 328.49 g/mol, XLogP of 4.14, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 3,8-dihydroxy-2-methylideneoctanoate is sourced from PubChem (CID 87205912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).