butanoic acid;carbonic acid;propan-2-yl 3,4-dimethyl-2,2,3-tri(propan-2-yl)pentanoate

C31H62O18 — CID 173451741

IUPACbutanoic acid;carbonic acid;propan-2-yl 3,4-dimethyl-2,2,3-tri(propan-2-yl)pentanoate
SMILESCC(C)OC(=O)C(C(C)C)(C(C)C)C(C)(C(C)C)C(C)C.CCCC(=O)O.CCCC(=O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O
InChIInChI=1S/C19H38O2.2C4H8O2.4CH2O3/c1-12(2)18(11,13(3)4)19(14(5)6,15(7)8)17(20)21-16(9)10;2*1-2-3-4(5)6;4*2-1(3)4/h12-16H,1-11H3;2*2-3H2,1H3,(H,5,6);4*(H2,2,3,4)
InChIKeyHDHMJYPVVSFNNW-UHFFFAOYSA-N
MW722.82 g/mol
LogP8.19
Rot. Bonds11

About butanoic acid;carbonic acid;propan-2-yl 3,4-dimethyl-2,2,3-tri(propan-2-yl)pentanoate

butanoic acid;carbonic acid;propan-2-yl 3,4-dimethyl-2,2,3-tri(propan-2-yl)pentanoate (PubChem CID 173451741) has the molecular formula C31H62O18 and a molecular weight of 722.82 g/mol. Its IUPAC name is butanoic acid;carbonic acid;propan-2-yl 3,4-dimethyl-2,2,3-tri(propan-2-yl)pentanoate.

Molecular Properties

Compound Namebutanoic acid;carbonic acid;propan-2-yl 3,4-dimethyl-2,2,3-tri(propan-2-yl)pentanoate
PubChem CID173451741
Molecular FormulaC31H62O18
Molecular Weight722.82 g/mol
Exact Mass722.39
IUPAC Namebutanoic acid;carbonic acid;propan-2-yl 3,4-dimethyl-2,2,3-tri(propan-2-yl)pentanoate
SMILESCC(C)OC(=O)C(C(C)C)(C(C)C)C(C)(C(C)C)C(C)C.CCCC(=O)O.CCCC(=O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O
InChIInChI=1S/C19H38O2.2C4H8O2.4CH2O3/c1-12(2)18(11,13(3)4)19(14(5)6,15(7)8)17(20)21-16(9)10;2*1-2-3-4(5)6;4*2-1(3)4/h12-16H,1-11H3;2*2-3H2,1H3,(H,5,6);4*(H2,2,3,4)
InChIKeyHDHMJYPVVSFNNW-UHFFFAOYSA-N
XLogP8.19
TPSA331.02 Ų
H-Bond Donors10
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.82
LogP ≤ 58.19
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 108

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Related Compounds

propan-2-yl 3,4-dimethyl-2,2,3-tri(propan-2-yl)pentanoate
CID 173451742
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CID 57232967
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CID 158101485
propan-2-yl 2-ethyl-2,3-dimethylbutanoate
CID 87568455
propan-2-yl 2-methyl-2-propylpentanoate
CID 118411405
butanoic acid;2-methylpropanoic acid
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CID 88693438
CID 88693438
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CID 87090666
butanoic acid;mercury
CID 87059277
dialuminum;butanoic acid
CID 175897781
butanoic acid;heptahydrofluoride
CID 172757824
butanoic acid;copper
CID 57425269

Frequently Asked Questions

What is the IUPAC name of butanoic acid;carbonic acid;propan-2-yl 3,4-dimethyl-2,2,3-tri(propan-2-yl)pentanoate?
The IUPAC name of butanoic acid;carbonic acid;propan-2-yl 3,4-dimethyl-2,2,3-tri(propan-2-yl)pentanoate (CID 173451741) is butanoic acid;carbonic acid;propan-2-yl 3,4-dimethyl-2,2,3-tri(propan-2-yl)pentanoate.
What is the SMILES notation for butanoic acid;carbonic acid;propan-2-yl 3,4-dimethyl-2,2,3-tri(propan-2-yl)pentanoate?
The canonical SMILES for butanoic acid;carbonic acid;propan-2-yl 3,4-dimethyl-2,2,3-tri(propan-2-yl)pentanoate is CC(C)OC(=O)C(C(C)C)(C(C)C)C(C)(C(C)C)C(C)C.CCCC(=O)O.CCCC(=O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.
What is the InChIKey of butanoic acid;carbonic acid;propan-2-yl 3,4-dimethyl-2,2,3-tri(propan-2-yl)pentanoate?
The InChIKey is HDHMJYPVVSFNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2.2C4H8O2.4CH2O3/c1-12(2)18(11,13(3)4)19(14(5)6,15(7)8)17(20)21-16(9)10;2*1-2-3-4(5)6;4*2-1(3)4/h12-16H,1-11H3;2*2-3H2,1H3,(H,5,6);4*(H2,2,3,4).
What are the key properties of butanoic acid;carbonic acid;propan-2-yl 3,4-dimethyl-2,2,3-tri(propan-2-yl)pentanoate?
butanoic acid;carbonic acid;propan-2-yl 3,4-dimethyl-2,2,3-tri(propan-2-yl)pentanoate has a molecular weight of 722.82 g/mol, XLogP of 8.19, 11 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;carbonic acid;propan-2-yl 3,4-dimethyl-2,2,3-tri(propan-2-yl)pentanoate is sourced from PubChem (CID 173451741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).