4-[(2-methylpropan-2-yl)oxycarbonyl]-12-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]sulfanyl-5-oxododecanoic acid

C29H52O7S — CID 141446498

IUPAC4-[(2-methylpropan-2-yl)oxycarbonyl]-12-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]sulfanyl-5-oxododecanoic acid
SMILESCC(C)(C)OC(=O)CCCCCCCSCCCCCCCC(=O)C(CCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C29H52O7S/c1-28(2,3)35-26(33)18-14-10-8-12-16-22-37-21-15-11-7-9-13-17-24(30)23(19-20-25(31)32)27(34)36-29(4,5)6/h23H,7-22H2,1-6H3,(H,31,32)
InChIKeyRZZDTEXCJMTQLJ-UHFFFAOYSA-N
MW544.80 g/mol
LogP7.13
Rot. Bonds21

About 4-[(2-methylpropan-2-yl)oxycarbonyl]-12-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]sulfanyl-5-oxododecanoic acid

4-[(2-methylpropan-2-yl)oxycarbonyl]-12-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]sulfanyl-5-oxododecanoic acid (PubChem CID 141446498) has the molecular formula C29H52O7S and a molecular weight of 544.80 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonyl]-12-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]sulfanyl-5-oxododecanoic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxycarbonyl]-12-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]sulfanyl-5-oxododecanoic acid
PubChem CID141446498
Molecular FormulaC29H52O7S
Molecular Weight544.80 g/mol
Exact Mass544.34
IUPAC Name4-[(2-methylpropan-2-yl)oxycarbonyl]-12-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]sulfanyl-5-oxododecanoic acid
SMILESCC(C)(C)OC(=O)CCCCCCCSCCCCCCCC(=O)C(CCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C29H52O7S/c1-28(2,3)35-26(33)18-14-10-8-12-16-22-37-21-15-11-7-9-13-17-24(30)23(19-20-25(31)32)27(34)36-29(4,5)6/h23H,7-22H2,1-6H3,(H,31,32)
InChIKeyRZZDTEXCJMTQLJ-UHFFFAOYSA-N
XLogP7.13
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.80
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 15186645
(3S)-22-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,22-dioxodocosanoic acid
CID 158336226
tert-butyl 5-ethylsulfanylpentanoate
CID 121217505
7-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
CID 175493030
5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 174631288
tert-butyl 11-propan-2-ylsulfanylundecanoate
CID 164916233
heptane-1,1,7,7-tetracarboxylic acid;methane;nonanedioic acid;tetratert-butyl heptane-1,1,7,7-tetracarboxylate
CID 157481862
7-O-amino 1-O-tert-butyl heptanedioate
CID 87227654
3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]disulfanyl]propanoic acid
CID 58265093
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
tert-butyl 6-methyl-5-oxoheptanoate;propan-2-amine
CID 143593402
ditert-butyl (2S)-2-aminoheptanedioate
CID 129411968

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]-12-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]sulfanyl-5-oxododecanoic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]-12-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]sulfanyl-5-oxododecanoic acid (CID 141446498) is 4-[(2-methylpropan-2-yl)oxycarbonyl]-12-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]sulfanyl-5-oxododecanoic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonyl]-12-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]sulfanyl-5-oxododecanoic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonyl]-12-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]sulfanyl-5-oxododecanoic acid is CC(C)(C)OC(=O)CCCCCCCSCCCCCCCC(=O)C(CCC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonyl]-12-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]sulfanyl-5-oxododecanoic acid?
The InChIKey is RZZDTEXCJMTQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O7S/c1-28(2,3)35-26(33)18-14-10-8-12-16-22-37-21-15-11-7-9-13-17-24(30)23(19-20-25(31)32)27(34)36-29(4,5)6/h23H,7-22H2,1-6H3,(H,31,32).
What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonyl]-12-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]sulfanyl-5-oxododecanoic acid?
4-[(2-methylpropan-2-yl)oxycarbonyl]-12-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]sulfanyl-5-oxododecanoic acid has a molecular weight of 544.80 g/mol, XLogP of 7.13, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxycarbonyl]-12-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]sulfanyl-5-oxododecanoic acid is sourced from PubChem (CID 141446498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).