(2-formyl-5,5-dimethylcyclohex-3-en-1-yl) formate

C10H14O3 — CID 174374899

IUPAC(2-formyl-5,5-dimethylcyclohex-3-en-1-yl) formate
SMILESCC1(C)C=CC(C=O)C(OC=O)C1
InChIInChI=1S/C10H14O3/c1-10(2)4-3-8(6-11)9(5-10)13-7-12/h3-4,6-9H,5H2,1-2H3
InChIKeySVHVNOUHNGPDDP-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.33
Rot. Bonds3

About (2-formyl-5,5-dimethylcyclohex-3-en-1-yl) formate

(2-formyl-5,5-dimethylcyclohex-3-en-1-yl) formate (PubChem CID 174374899) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (2-formyl-5,5-dimethylcyclohex-3-en-1-yl) formate.

Molecular Properties

Compound Name(2-formyl-5,5-dimethylcyclohex-3-en-1-yl) formate
PubChem CID174374899
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(2-formyl-5,5-dimethylcyclohex-3-en-1-yl) formate
SMILESCC1(C)C=CC(C=O)C(OC=O)C1
InChIInChI=1S/C10H14O3/c1-10(2)4-3-8(6-11)9(5-10)13-7-12/h3-4,6-9H,5H2,1-2H3
InChIKeySVHVNOUHNGPDDP-UHFFFAOYSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.33
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 (2-formyl-5,5-dimethylcyclohex-3-en-1-yl) formate?
The IUPAC name of (2-formyl-5,5-dimethylcyclohex-3-en-1-yl) formate (CID 174374899) is (2-formyl-5,5-dimethylcyclohex-3-en-1-yl) formate.
What is the SMILES notation for (2-formyl-5,5-dimethylcyclohex-3-en-1-yl) formate?
The canonical SMILES for (2-formyl-5,5-dimethylcyclohex-3-en-1-yl) formate is CC1(C)C=CC(C=O)C(OC=O)C1.
What is the InChIKey of (2-formyl-5,5-dimethylcyclohex-3-en-1-yl) formate?
The InChIKey is SVHVNOUHNGPDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-10(2)4-3-8(6-11)9(5-10)13-7-12/h3-4,6-9H,5H2,1-2H3.
What are the key properties of (2-formyl-5,5-dimethylcyclohex-3-en-1-yl) formate?
(2-formyl-5,5-dimethylcyclohex-3-en-1-yl) formate has a molecular weight of 182.22 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-5,5-dimethylcyclohex-3-en-1-yl) formate is sourced from PubChem (CID 174374899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).