2-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxycarbonyladamantane-1-carboxylic acid

C23H34O8 — CID 22239600

IUPAC2-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxycarbonyladamantane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C(OC(=O)C1C2CC3CC(C2)CC1(C(=O)O)C3)C(=O)OC(C)(C)C
InChIInChI=1S/C23H34O8/c1-21(2,3)30-18(25)16(19(26)31-22(4,5)6)29-17(24)15-14-8-12-7-13(9-14)11-23(15,10-12)20(27)28/h12-16H,7-11H2,1-6H3,(H,27,28)
InChIKeyQCTNIVCKYGUWHY-UHFFFAOYSA-N
MW438.52 g/mol
LogP3.11
Rot. Bonds5

About 2-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxycarbonyladamantane-1-carboxylic acid

2-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxycarbonyladamantane-1-carboxylic acid (PubChem CID 22239600) has the molecular formula C23H34O8 and a molecular weight of 438.52 g/mol. Its IUPAC name is 2-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxycarbonyladamantane-1-carboxylic acid.

Molecular Properties

Compound Name2-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxycarbonyladamantane-1-carboxylic acid
PubChem CID22239600
Molecular FormulaC23H34O8
Molecular Weight438.52 g/mol
Exact Mass438.23
IUPAC Name2-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxycarbonyladamantane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C(OC(=O)C1C2CC3CC(C2)CC1(C(=O)O)C3)C(=O)OC(C)(C)C
InChIInChI=1S/C23H34O8/c1-21(2,3)30-18(25)16(19(26)31-22(4,5)6)29-17(24)15-14-8-12-7-13(9-14)11-23(15,10-12)20(27)28/h12-16H,7-11H2,1-6H3,(H,27,28)
InChIKeyQCTNIVCKYGUWHY-UHFFFAOYSA-N
XLogP3.11
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxycarbonyladamantane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-O-tert-butyl 2-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] adamantane-1,2-dicarboxylate
CID 22239577
diethyl adamantane-1,2-dicarboxylate
CID 68742806
1-carbamoyladamantane-2-carboxylic acid
CID 90958779
(3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]adamantane-1-carboxylic acid
CID 66863401
(2R,7S)-2-chloroadamantane-1-carboxylic acid
CID 130898184
(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11738405
cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 13041627
tert-butyl N-[(1R,3S)-5-(aminomethyl)-2-adamantyl]carbamate
CID 58324763
2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl]acetic acid
CID 66773206
1-O-(1-adamantyl) 5-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;methane
CID 159547180
methyl 2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 171922242
3-[2-(1-adamantyl)propan-2-yloxy]-2-methyl-3-oxopropanoic acid
CID 170442801

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxycarbonyladamantane-1-carboxylic acid?
The IUPAC name of 2-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxycarbonyladamantane-1-carboxylic acid (CID 22239600) is 2-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxycarbonyladamantane-1-carboxylic acid.
What is the SMILES notation for 2-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxycarbonyladamantane-1-carboxylic acid?
The canonical SMILES for 2-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxycarbonyladamantane-1-carboxylic acid is CC(C)(C)OC(=O)C(OC(=O)C1C2CC3CC(C2)CC1(C(=O)O)C3)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxycarbonyladamantane-1-carboxylic acid?
The InChIKey is QCTNIVCKYGUWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O8/c1-21(2,3)30-18(25)16(19(26)31-22(4,5)6)29-17(24)15-14-8-12-7-13(9-14)11-23(15,10-12)20(27)28/h12-16H,7-11H2,1-6H3,(H,27,28).
What are the key properties of 2-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxycarbonyladamantane-1-carboxylic acid?
2-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxycarbonyladamantane-1-carboxylic acid has a molecular weight of 438.52 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxycarbonyladamantane-1-carboxylic acid is sourced from PubChem (CID 22239600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).