(3-hydroxy-2-methoxypropyl) 10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)decanoate

C22H33ClO7 — CID 88557331

IUPAC(3-hydroxy-2-methoxypropyl) 10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)decanoate
SMILESCOC(CO)COC(=O)CCCCCCCCCc1c(O)c(Cl)c(C)c(C=O)c1O
InChIInChI=1S/C22H33ClO7/c1-15-18(13-25)21(27)17(22(28)20(15)23)10-8-6-4-3-5-7-9-11-19(26)30-14-16(12-24)29-2/h13,16,24,27-28H,3-12,14H2,1-2H3
InChIKeyVOIDKQTWKAOFQD-UHFFFAOYSA-N
MW444.95 g/mol
LogP4.09
Rot. Bonds15

About (3-hydroxy-2-methoxypropyl) 10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)decanoate

(3-hydroxy-2-methoxypropyl) 10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)decanoate (PubChem CID 88557331) has the molecular formula C22H33ClO7 and a molecular weight of 444.95 g/mol. Its IUPAC name is (3-hydroxy-2-methoxypropyl) 10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)decanoate.

Molecular Properties

Compound Name(3-hydroxy-2-methoxypropyl) 10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)decanoate
PubChem CID88557331
Molecular FormulaC22H33ClO7
Molecular Weight444.95 g/mol
Exact Mass444.19
IUPAC Name(3-hydroxy-2-methoxypropyl) 10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)decanoate
SMILESCOC(CO)COC(=O)CCCCCCCCCc1c(O)c(Cl)c(C)c(C=O)c1O
InChIInChI=1S/C22H33ClO7/c1-15-18(13-25)21(27)17(22(28)20(15)23)10-8-6-4-3-5-7-9-11-19(26)30-14-16(12-24)29-2/h13,16,24,27-28H,3-12,14H2,1-2H3
InChIKeyVOIDKQTWKAOFQD-UHFFFAOYSA-N
XLogP4.09
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.95
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)nonyl 2-methylpropanoate
CID 87428401
2,3-dimethoxypropyl pentadecanoate
CID 528846
bis(9-hydroxy-8-methoxynonyl) nonanedioate
CID 175114693
[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate
CID 131802752
[(2S)-3-hydroxy-2-undecanoyloxypropyl] tetradecanoate
CID 134768915
[(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate
CID 134719805
(1-dodecanoyloxy-3-hydroxypropan-2-yl) pentacosanoate
CID 132995026
[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] hexadecanoate
CID 56936322
(1-decanoyloxy-3-hydroxypropan-2-yl) pentadecanoate
CID 138302526
[(2S)-3-hydroxy-2-tridecanoyloxypropyl] pentacosanoate
CID 134775339
[(2S)-2-dodecanoyloxy-3-hydroxypropyl] henicosanoate
CID 131802701
[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] heptadecanoate
CID 5288550

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-methoxypropyl) 10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)decanoate?
The IUPAC name of (3-hydroxy-2-methoxypropyl) 10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)decanoate (CID 88557331) is (3-hydroxy-2-methoxypropyl) 10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)decanoate.
What is the SMILES notation for (3-hydroxy-2-methoxypropyl) 10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)decanoate?
The canonical SMILES for (3-hydroxy-2-methoxypropyl) 10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)decanoate is COC(CO)COC(=O)CCCCCCCCCc1c(O)c(Cl)c(C)c(C=O)c1O.
What is the InChIKey of (3-hydroxy-2-methoxypropyl) 10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)decanoate?
The InChIKey is VOIDKQTWKAOFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClO7/c1-15-18(13-25)21(27)17(22(28)20(15)23)10-8-6-4-3-5-7-9-11-19(26)30-14-16(12-24)29-2/h13,16,24,27-28H,3-12,14H2,1-2H3.
What are the key properties of (3-hydroxy-2-methoxypropyl) 10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)decanoate?
(3-hydroxy-2-methoxypropyl) 10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)decanoate has a molecular weight of 444.95 g/mol, XLogP of 4.09, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-methoxypropyl) 10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)decanoate is sourced from PubChem (CID 88557331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).