4-(2,4-dimethylcyclohex-3-en-1-ylidene)pentan-2-yl formate

C14H22O2 — CID 78098440

IUPAC4-(2,4-dimethylcyclohex-3-en-1-ylidene)pentan-2-yl formate
SMILESCC1=CC(C)C(=C(C)CC(C)OC=O)CC1
InChIInChI=1S/C14H22O2/c1-10-5-6-14(11(2)7-10)12(3)8-13(4)16-9-15/h7,9,11,13H,5-6,8H2,1-4H3
InChIKeyPVCDNADGUCKUSH-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.63
Rot. Bonds4

About 4-(2,4-dimethylcyclohex-3-en-1-ylidene)pentan-2-yl formate

4-(2,4-dimethylcyclohex-3-en-1-ylidene)pentan-2-yl formate (PubChem CID 78098440) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 4-(2,4-dimethylcyclohex-3-en-1-ylidene)pentan-2-yl formate.

Molecular Properties

Compound Name4-(2,4-dimethylcyclohex-3-en-1-ylidene)pentan-2-yl formate
PubChem CID78098440
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name4-(2,4-dimethylcyclohex-3-en-1-ylidene)pentan-2-yl formate
SMILESCC1=CC(C)C(=C(C)CC(C)OC=O)CC1
InChIInChI=1S/C14H22O2/c1-10-5-6-14(11(2)7-10)12(3)8-13(4)16-9-15/h7,9,11,13H,5-6,8H2,1-4H3
InChIKeyPVCDNADGUCKUSH-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-(2,4-dimethylcyclohex-3-en-1-ylidene)pentan-2-yl formate?
The IUPAC name of 4-(2,4-dimethylcyclohex-3-en-1-ylidene)pentan-2-yl formate (CID 78098440) is 4-(2,4-dimethylcyclohex-3-en-1-ylidene)pentan-2-yl formate.
What is the SMILES notation for 4-(2,4-dimethylcyclohex-3-en-1-ylidene)pentan-2-yl formate?
The canonical SMILES for 4-(2,4-dimethylcyclohex-3-en-1-ylidene)pentan-2-yl formate is CC1=CC(C)C(=C(C)CC(C)OC=O)CC1.
What is the InChIKey of 4-(2,4-dimethylcyclohex-3-en-1-ylidene)pentan-2-yl formate?
The InChIKey is PVCDNADGUCKUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-10-5-6-14(11(2)7-10)12(3)8-13(4)16-9-15/h7,9,11,13H,5-6,8H2,1-4H3.
What are the key properties of 4-(2,4-dimethylcyclohex-3-en-1-ylidene)pentan-2-yl formate?
4-(2,4-dimethylcyclohex-3-en-1-ylidene)pentan-2-yl formate has a molecular weight of 222.33 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylcyclohex-3-en-1-ylidene)pentan-2-yl formate is sourced from PubChem (CID 78098440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).