(4-propan-2-ylidenecyclohexa-1,5-dien-1-yl) hydrogen carbonate

C10H12O3 — CID 19790629

IUPAC(4-propan-2-ylidenecyclohexa-1,5-dien-1-yl) hydrogen carbonate
SMILESCC(C)=C1C=CC(OC(=O)O)=CC1
InChIInChI=1S/C10H12O3/c1-7(2)8-3-5-9(6-4-8)13-10(11)12/h3,5-6H,4H2,1-2H3,(H,11,12)
InChIKeyGKAOVTLFRUCJME-UHFFFAOYSA-N
MW180.20 g/mol
LogP2.86
Rot. Bonds1

About (4-propan-2-ylidenecyclohexa-1,5-dien-1-yl) hydrogen carbonate

(4-propan-2-ylidenecyclohexa-1,5-dien-1-yl) hydrogen carbonate (PubChem CID 19790629) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (4-propan-2-ylidenecyclohexa-1,5-dien-1-yl) hydrogen carbonate.

Molecular Properties

Compound Name(4-propan-2-ylidenecyclohexa-1,5-dien-1-yl) hydrogen carbonate
PubChem CID19790629
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(4-propan-2-ylidenecyclohexa-1,5-dien-1-yl) hydrogen carbonate
SMILESCC(C)=C1C=CC(OC(=O)O)=CC1
InChIInChI=1S/C10H12O3/c1-7(2)8-3-5-9(6-4-8)13-10(11)12/h3,5-6H,4H2,1-2H3,(H,11,12)
InChIKeyGKAOVTLFRUCJME-UHFFFAOYSA-N
XLogP2.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylidenecyclohexa-1,5-dien-1-yl) hydrogen carbonate?
The IUPAC name of (4-propan-2-ylidenecyclohexa-1,5-dien-1-yl) hydrogen carbonate (CID 19790629) is (4-propan-2-ylidenecyclohexa-1,5-dien-1-yl) hydrogen carbonate.
What is the SMILES notation for (4-propan-2-ylidenecyclohexa-1,5-dien-1-yl) hydrogen carbonate?
The canonical SMILES for (4-propan-2-ylidenecyclohexa-1,5-dien-1-yl) hydrogen carbonate is CC(C)=C1C=CC(OC(=O)O)=CC1.
What is the InChIKey of (4-propan-2-ylidenecyclohexa-1,5-dien-1-yl) hydrogen carbonate?
The InChIKey is GKAOVTLFRUCJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-7(2)8-3-5-9(6-4-8)13-10(11)12/h3,5-6H,4H2,1-2H3,(H,11,12).
What are the key properties of (4-propan-2-ylidenecyclohexa-1,5-dien-1-yl) hydrogen carbonate?
(4-propan-2-ylidenecyclohexa-1,5-dien-1-yl) hydrogen carbonate has a molecular weight of 180.20 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylidenecyclohexa-1,5-dien-1-yl) hydrogen carbonate is sourced from PubChem (CID 19790629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).