(3-formyl-6,6-dimethyl-4-methylidenecyclohexen-1-yl) formate

C11H14O3 — CID 174386603

IUPAC(3-formyl-6,6-dimethyl-4-methylidenecyclohexen-1-yl) formate
SMILESC=C1CC(C)(C)C(OC=O)=CC1C=O
InChIInChI=1S/C11H14O3/c1-8-5-11(2,3)10(14-7-13)4-9(8)6-12/h4,6-7,9H,1,5H2,2-3H3
InChIKeyJCFQQJQDJVAHBV-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.84
Rot. Bonds3

About (3-formyl-6,6-dimethyl-4-methylidenecyclohexen-1-yl) formate

(3-formyl-6,6-dimethyl-4-methylidenecyclohexen-1-yl) formate (PubChem CID 174386603) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (3-formyl-6,6-dimethyl-4-methylidenecyclohexen-1-yl) formate.

Molecular Properties

Compound Name(3-formyl-6,6-dimethyl-4-methylidenecyclohexen-1-yl) formate
PubChem CID174386603
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(3-formyl-6,6-dimethyl-4-methylidenecyclohexen-1-yl) formate
SMILESC=C1CC(C)(C)C(OC=O)=CC1C=O
InChIInChI=1S/C11H14O3/c1-8-5-11(2,3)10(14-7-13)4-9(8)6-12/h4,6-7,9H,1,5H2,2-3H3
InChIKeyJCFQQJQDJVAHBV-UHFFFAOYSA-N
XLogP1.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-formyl-6,6-dimethyl-4-methylidenecyclohexen-1-yl) formate?
The IUPAC name of (3-formyl-6,6-dimethyl-4-methylidenecyclohexen-1-yl) formate (CID 174386603) is (3-formyl-6,6-dimethyl-4-methylidenecyclohexen-1-yl) formate.
What is the SMILES notation for (3-formyl-6,6-dimethyl-4-methylidenecyclohexen-1-yl) formate?
The canonical SMILES for (3-formyl-6,6-dimethyl-4-methylidenecyclohexen-1-yl) formate is C=C1CC(C)(C)C(OC=O)=CC1C=O.
What is the InChIKey of (3-formyl-6,6-dimethyl-4-methylidenecyclohexen-1-yl) formate?
The InChIKey is JCFQQJQDJVAHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-8-5-11(2,3)10(14-7-13)4-9(8)6-12/h4,6-7,9H,1,5H2,2-3H3.
What are the key properties of (3-formyl-6,6-dimethyl-4-methylidenecyclohexen-1-yl) formate?
(3-formyl-6,6-dimethyl-4-methylidenecyclohexen-1-yl) formate has a molecular weight of 194.23 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formyl-6,6-dimethyl-4-methylidenecyclohexen-1-yl) formate is sourced from PubChem (CID 174386603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).