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

C14H22O2 — CID 71525785

IUPAC[(4E)-4-(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/b14-12+
InChIKeyPVCDNADGUCKUSH-WYMLVPIESA-N
MW222.33 g/mol
LogP3.63
Rot. Bonds4

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

[(4E)-4-(2,4-dimethylcyclohex-3-en-1-ylidene)pentan-2-yl] formate (PubChem CID 71525785) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is [(4E)-4-(2,4-dimethylcyclohex-3-en-1-ylidene)pentan-2-yl] formate.

Molecular Properties

Compound Name[(4E)-4-(2,4-dimethylcyclohex-3-en-1-ylidene)pentan-2-yl] formate
PubChem CID71525785
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name[(4E)-4-(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/b14-12+
InChIKeyPVCDNADGUCKUSH-WYMLVPIESA-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 [(4E)-4-(2,4-dimethylcyclohex-3-en-1-ylidene)pentan-2-yl] formate?
The IUPAC name of [(4E)-4-(2,4-dimethylcyclohex-3-en-1-ylidene)pentan-2-yl] formate (CID 71525785) is [(4E)-4-(2,4-dimethylcyclohex-3-en-1-ylidene)pentan-2-yl] formate.
What is the SMILES notation for [(4E)-4-(2,4-dimethylcyclohex-3-en-1-ylidene)pentan-2-yl] formate?
The canonical SMILES for [(4E)-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 [(4E)-4-(2,4-dimethylcyclohex-3-en-1-ylidene)pentan-2-yl] formate?
The InChIKey is PVCDNADGUCKUSH-WYMLVPIESA-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/b14-12+.
What are the key properties of [(4E)-4-(2,4-dimethylcyclohex-3-en-1-ylidene)pentan-2-yl] formate?
[(4E)-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 [(4E)-4-(2,4-dimethylcyclohex-3-en-1-ylidene)pentan-2-yl] formate is sourced from PubChem (CID 71525785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).