(1,5-dihydroxy-3-methylpentan-3-yl) tetradecanoate

C20H40O4 — CID 102118661

IUPAC(1,5-dihydroxy-3-methylpentan-3-yl) tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(C)(CCO)CCO
InChIInChI=1S/C20H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(23)24-20(2,15-17-21)16-18-22/h21-22H,3-18H2,1-2H3
InChIKeyFDCFTJFCZWLUFS-UHFFFAOYSA-N
MW344.54 g/mol
LogP4.75
Rot. Bonds17

About (1,5-dihydroxy-3-methylpentan-3-yl) tetradecanoate

(1,5-dihydroxy-3-methylpentan-3-yl) tetradecanoate (PubChem CID 102118661) has the molecular formula C20H40O4 and a molecular weight of 344.54 g/mol. Its IUPAC name is (1,5-dihydroxy-3-methylpentan-3-yl) tetradecanoate.

Molecular Properties

Compound Name(1,5-dihydroxy-3-methylpentan-3-yl) tetradecanoate
PubChem CID102118661
Molecular FormulaC20H40O4
Molecular Weight344.54 g/mol
Exact Mass344.29
IUPAC Name(1,5-dihydroxy-3-methylpentan-3-yl) tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(C)(CCO)CCO
InChIInChI=1S/C20H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(23)24-20(2,15-17-21)16-18-22/h21-22H,3-18H2,1-2H3
InChIKeyFDCFTJFCZWLUFS-UHFFFAOYSA-N
XLogP4.75
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.54
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-hydroxy-3-methyl-3-nonadecanoyloxypentyl) nonadecanoate
CID 102118680
9-methylnonadecan-9-yl octadecanoate
CID 87086259
4-methylheptan-4-yl pentanoate
CID 170214074
tert-butyl dodecanoate;hydrate
CID 159574999
6-methyldodecan-6-yl 4-aminobutanoate
CID 174355900
tert-butyl octacosanoate
CID 174872722
(6-hydroxy-3-methylhexan-3-yl) pentanoate
CID 88900060
tert-butyl decanoate;hydrobromide
CID 172791977
tert-butyl decanoate;hydrochloride
CID 172828660
butane;tert-butyl nonanoate
CID 175191905
1,2-dihydroxypropan-2-yl tetradecanoate
CID 126666152
18-heptanoyloxyhexatriacontan-18-yl octanoate
CID 140994365

Frequently Asked Questions

What is the IUPAC name of (1,5-dihydroxy-3-methylpentan-3-yl) tetradecanoate?
The IUPAC name of (1,5-dihydroxy-3-methylpentan-3-yl) tetradecanoate (CID 102118661) is (1,5-dihydroxy-3-methylpentan-3-yl) tetradecanoate.
What is the SMILES notation for (1,5-dihydroxy-3-methylpentan-3-yl) tetradecanoate?
The canonical SMILES for (1,5-dihydroxy-3-methylpentan-3-yl) tetradecanoate is CCCCCCCCCCCCCC(=O)OC(C)(CCO)CCO.
What is the InChIKey of (1,5-dihydroxy-3-methylpentan-3-yl) tetradecanoate?
The InChIKey is FDCFTJFCZWLUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(23)24-20(2,15-17-21)16-18-22/h21-22H,3-18H2,1-2H3.
What are the key properties of (1,5-dihydroxy-3-methylpentan-3-yl) tetradecanoate?
(1,5-dihydroxy-3-methylpentan-3-yl) tetradecanoate has a molecular weight of 344.54 g/mol, XLogP of 4.75, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dihydroxy-3-methylpentan-3-yl) tetradecanoate is sourced from PubChem (CID 102118661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).