(6-propan-2-ylidenecyclohexa-1,3-dien-1-yl) hydrogen carbonate

C10H12O3 — CID 67921375

IUPAC(6-propan-2-ylidenecyclohexa-1,3-dien-1-yl) hydrogen carbonate
SMILESCC(C)=C1CC=CC=C1OC(=O)O
InChIInChI=1S/C10H12O3/c1-7(2)8-5-3-4-6-9(8)13-10(11)12/h3-4,6H,5H2,1-2H3,(H,11,12)
InChIKeyIAMXISCPGHNUDU-UHFFFAOYSA-N
MW180.20 g/mol
LogP2.86
Rot. Bonds1

About (6-propan-2-ylidenecyclohexa-1,3-dien-1-yl) hydrogen carbonate

(6-propan-2-ylidenecyclohexa-1,3-dien-1-yl) hydrogen carbonate (PubChem CID 67921375) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (6-propan-2-ylidenecyclohexa-1,3-dien-1-yl) hydrogen carbonate.

Molecular Properties

Compound Name(6-propan-2-ylidenecyclohexa-1,3-dien-1-yl) hydrogen carbonate
PubChem CID67921375
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(6-propan-2-ylidenecyclohexa-1,3-dien-1-yl) hydrogen carbonate
SMILESCC(C)=C1CC=CC=C1OC(=O)O
InChIInChI=1S/C10H12O3/c1-7(2)8-5-3-4-6-9(8)13-10(11)12/h3-4,6H,5H2,1-2H3,(H,11,12)
InChIKeyIAMXISCPGHNUDU-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 (6-propan-2-ylidenecyclohexa-1,3-dien-1-yl) hydrogen carbonate?
The IUPAC name of (6-propan-2-ylidenecyclohexa-1,3-dien-1-yl) hydrogen carbonate (CID 67921375) is (6-propan-2-ylidenecyclohexa-1,3-dien-1-yl) hydrogen carbonate.
What is the SMILES notation for (6-propan-2-ylidenecyclohexa-1,3-dien-1-yl) hydrogen carbonate?
The canonical SMILES for (6-propan-2-ylidenecyclohexa-1,3-dien-1-yl) hydrogen carbonate is CC(C)=C1CC=CC=C1OC(=O)O.
What is the InChIKey of (6-propan-2-ylidenecyclohexa-1,3-dien-1-yl) hydrogen carbonate?
The InChIKey is IAMXISCPGHNUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-7(2)8-5-3-4-6-9(8)13-10(11)12/h3-4,6H,5H2,1-2H3,(H,11,12).
What are the key properties of (6-propan-2-ylidenecyclohexa-1,3-dien-1-yl) hydrogen carbonate?
(6-propan-2-ylidenecyclohexa-1,3-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 (6-propan-2-ylidenecyclohexa-1,3-dien-1-yl) hydrogen carbonate is sourced from PubChem (CID 67921375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).