[5-[5-(4,4-dimethylpentyl)-2,3-dihydroxyphenyl]-2-methylpentan-2-yl] formate

C20H32O4 — CID 160996760

IUPAC[5-[5-(4,4-dimethylpentyl)-2,3-dihydroxyphenyl]-2-methylpentan-2-yl] formate
SMILESCC(C)(C)CCCc1cc(O)c(O)c(CCCC(C)(C)OC=O)c1
InChIInChI=1S/C20H32O4/c1-19(2,3)10-6-8-15-12-16(18(23)17(22)13-15)9-7-11-20(4,5)24-14-21/h12-14,22-23H,6-11H2,1-5H3
InChIKeyAWJJOTVGKOUKEF-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.74
Rot. Bonds9

About [5-[5-(4,4-dimethylpentyl)-2,3-dihydroxyphenyl]-2-methylpentan-2-yl] formate

[5-[5-(4,4-dimethylpentyl)-2,3-dihydroxyphenyl]-2-methylpentan-2-yl] formate (PubChem CID 160996760) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is [5-[5-(4,4-dimethylpentyl)-2,3-dihydroxyphenyl]-2-methylpentan-2-yl] formate.

Molecular Properties

Compound Name[5-[5-(4,4-dimethylpentyl)-2,3-dihydroxyphenyl]-2-methylpentan-2-yl] formate
PubChem CID160996760
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name[5-[5-(4,4-dimethylpentyl)-2,3-dihydroxyphenyl]-2-methylpentan-2-yl] formate
SMILESCC(C)(C)CCCc1cc(O)c(O)c(CCCC(C)(C)OC=O)c1
InChIInChI=1S/C20H32O4/c1-19(2,3)10-6-8-15-12-16(18(23)17(22)13-15)9-7-11-20(4,5)24-14-21/h12-14,22-23H,6-11H2,1-5H3
InChIKeyAWJJOTVGKOUKEF-UHFFFAOYSA-N
XLogP4.74
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

6-[3-(5-formyloxy-5-methylhexyl)-4,5-dihydroxyphenyl]-2,2-dimethylhexanoic acid
CID 155771044
[6-[5-(7,7-dimethyloctyl)-2-methylphenyl]-2-methylhexan-2-yl] formate
CID 157342637
3-(5,5-dimethylhexyl)-5-(6,6-dimethyloctyl)benzene-1,2-diol
CID 170105324
3-(5,5-dimethylhexyl)-5-(7,7-dimethylnonyl)benzene-1,2-diol
CID 170105433
7-[3-(5-formyloxy-5-methylhexyl)-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155771206
3-(7,7-dimethyloctyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2-diol
CID 170103753
3-(6,6-dimethylheptyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol
CID 170103778
8-[3-(7-carboxy-7-methyloctyl)-4,5-dihydroxyphenyl]-2,2-dimethyloctanoic acid
CID 155596392
7-[5-(5-formyloxy-5-methylhexyl)-2,3-dimethylphenyl]-2,2-dimethylheptanoic acid
CID 155771154
7-[5-[4-(1-formyloxycyclopropyl)butyl]-2,3-dihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770708
6-[3-(5-formyloxy-5-methylhexyl)-2,4-dihydroxyphenyl]-2,2-dimethylhexanoic acid
CID 155770749
7-[3-(6-formyloxy-6-methylheptyl)-2-hydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770864

Frequently Asked Questions

What is the IUPAC name of [5-[5-(4,4-dimethylpentyl)-2,3-dihydroxyphenyl]-2-methylpentan-2-yl] formate?
The IUPAC name of [5-[5-(4,4-dimethylpentyl)-2,3-dihydroxyphenyl]-2-methylpentan-2-yl] formate (CID 160996760) is [5-[5-(4,4-dimethylpentyl)-2,3-dihydroxyphenyl]-2-methylpentan-2-yl] formate.
What is the SMILES notation for [5-[5-(4,4-dimethylpentyl)-2,3-dihydroxyphenyl]-2-methylpentan-2-yl] formate?
The canonical SMILES for [5-[5-(4,4-dimethylpentyl)-2,3-dihydroxyphenyl]-2-methylpentan-2-yl] formate is CC(C)(C)CCCc1cc(O)c(O)c(CCCC(C)(C)OC=O)c1.
What is the InChIKey of [5-[5-(4,4-dimethylpentyl)-2,3-dihydroxyphenyl]-2-methylpentan-2-yl] formate?
The InChIKey is AWJJOTVGKOUKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-19(2,3)10-6-8-15-12-16(18(23)17(22)13-15)9-7-11-20(4,5)24-14-21/h12-14,22-23H,6-11H2,1-5H3.
What are the key properties of [5-[5-(4,4-dimethylpentyl)-2,3-dihydroxyphenyl]-2-methylpentan-2-yl] formate?
[5-[5-(4,4-dimethylpentyl)-2,3-dihydroxyphenyl]-2-methylpentan-2-yl] formate has a molecular weight of 336.47 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(4,4-dimethylpentyl)-2,3-dihydroxyphenyl]-2-methylpentan-2-yl] formate is sourced from PubChem (CID 160996760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).