(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl) formate

C10H12O3 — CID 18320135

IUPAC(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl) formate
SMILESC=C1C(=O)C=CC(C)(C)C1OC=O
InChIInChI=1S/C10H12O3/c1-7-8(12)4-5-10(2,3)9(7)13-6-11/h4-6,9H,1H2,2-3H3
InChIKeyOTMDBZPDKNDCMD-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.25
Rot. Bonds2

About (2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl) formate

(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl) formate (PubChem CID 18320135) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl) formate.

Molecular Properties

Compound Name(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl) formate
PubChem CID18320135
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl) formate
SMILESC=C1C(=O)C=CC(C)(C)C1OC=O
InChIInChI=1S/C10H12O3/c1-7-8(12)4-5-10(2,3)9(7)13-6-11/h4-6,9H,1H2,2-3H3
InChIKeyOTMDBZPDKNDCMD-UHFFFAOYSA-N
XLogP1.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl) formate?
The IUPAC name of (2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl) formate (CID 18320135) is (2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl) formate.
What is the SMILES notation for (2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl) formate?
The canonical SMILES for (2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl) formate is C=C1C(=O)C=CC(C)(C)C1OC=O.
What is the InChIKey of (2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl) formate?
The InChIKey is OTMDBZPDKNDCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-7-8(12)4-5-10(2,3)9(7)13-6-11/h4-6,9H,1H2,2-3H3.
What are the key properties of (2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl) formate?
(2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl) formate has a molecular weight of 180.20 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl) formate is sourced from PubChem (CID 18320135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).