carbonic acid;cyclohexane;bis(2-methylpropane);hydrate

C16H38O7 — CID 70218646

IUPACcarbonic acid;cyclohexane;bis(2-methylpropane);hydrate
SMILESC1CCCCC1.CC(C)C.CC(C)C.O.O=C(O)O.O=C(O)O
InChIInChI=1S/C6H12.2C4H10.2CH2O3.H2O/c1-2-4-6-5-3-1;2*1-4(2)3;2*2-1(3)4;/h1-6H2;2*4H,1-3H3;2*(H2,2,3,4);1H2
InChIKeyVVLPGSIQNBYCBG-UHFFFAOYSA-N
MW342.47 g/mol
LogP5.29
Rot. Bonds

About carbonic acid;cyclohexane;bis(2-methylpropane);hydrate

carbonic acid;cyclohexane;bis(2-methylpropane);hydrate (PubChem CID 70218646) has the molecular formula C16H38O7 and a molecular weight of 342.47 g/mol. Its IUPAC name is carbonic acid;cyclohexane;bis(2-methylpropane);hydrate.

Molecular Properties

Compound Namecarbonic acid;cyclohexane;bis(2-methylpropane);hydrate
PubChem CID70218646
Molecular FormulaC16H38O7
Molecular Weight342.47 g/mol
Exact Mass342.26
IUPAC Namecarbonic acid;cyclohexane;bis(2-methylpropane);hydrate
SMILESC1CCCCC1.CC(C)C.CC(C)C.O.O=C(O)O.O=C(O)O
InChIInChI=1S/C6H12.2C4H10.2CH2O3.H2O/c1-2-4-6-5-3-1;2*1-4(2)3;2*2-1(3)4;/h1-6H2;2*4H,1-3H3;2*(H2,2,3,4);1H2
InChIKeyVVLPGSIQNBYCBG-UHFFFAOYSA-N
XLogP5.29
TPSA146.56 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.47
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;cyclohexane;bis(2-methylpropane);hydrate?
The IUPAC name of carbonic acid;cyclohexane;bis(2-methylpropane);hydrate (CID 70218646) is carbonic acid;cyclohexane;bis(2-methylpropane);hydrate.
What is the SMILES notation for carbonic acid;cyclohexane;bis(2-methylpropane);hydrate?
The canonical SMILES for carbonic acid;cyclohexane;bis(2-methylpropane);hydrate is C1CCCCC1.CC(C)C.CC(C)C.O.O=C(O)O.O=C(O)O.
What is the InChIKey of carbonic acid;cyclohexane;bis(2-methylpropane);hydrate?
The InChIKey is VVLPGSIQNBYCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12.2C4H10.2CH2O3.H2O/c1-2-4-6-5-3-1;2*1-4(2)3;2*2-1(3)4;/h1-6H2;2*4H,1-3H3;2*(H2,2,3,4);1H2.
What are the key properties of carbonic acid;cyclohexane;bis(2-methylpropane);hydrate?
carbonic acid;cyclohexane;bis(2-methylpropane);hydrate has a molecular weight of 342.47 g/mol, XLogP of 5.29, 0 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;cyclohexane;bis(2-methylpropane);hydrate is sourced from PubChem (CID 70218646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).