1-(3,3-dimethylcyclohexen-1-yl)pent-4-enyl formate

C14H22O2 — CID 21325630

IUPAC1-(3,3-dimethylcyclohexen-1-yl)pent-4-enyl formate
SMILESC=CCCC(OC=O)C1=CC(C)(C)CCC1
InChIInChI=1S/C14H22O2/c1-4-5-8-13(16-11-15)12-7-6-9-14(2,3)10-12/h4,10-11,13H,1,5-9H2,2-3H3
InChIKeyIGVLXUBFHITPRA-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.63
Rot. Bonds6

About 1-(3,3-dimethylcyclohexen-1-yl)pent-4-enyl formate

1-(3,3-dimethylcyclohexen-1-yl)pent-4-enyl formate (PubChem CID 21325630) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(3,3-dimethylcyclohexen-1-yl)pent-4-enyl formate.

Molecular Properties

Compound Name1-(3,3-dimethylcyclohexen-1-yl)pent-4-enyl formate
PubChem CID21325630
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name1-(3,3-dimethylcyclohexen-1-yl)pent-4-enyl formate
SMILESC=CCCC(OC=O)C1=CC(C)(C)CCC1
InChIInChI=1S/C14H22O2/c1-4-5-8-13(16-11-15)12-7-6-9-14(2,3)10-12/h4,10-11,13H,1,5-9H2,2-3H3
InChIKeyIGVLXUBFHITPRA-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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 1-(3,3-dimethylcyclohexen-1-yl)pent-4-enyl formate?
The IUPAC name of 1-(3,3-dimethylcyclohexen-1-yl)pent-4-enyl formate (CID 21325630) is 1-(3,3-dimethylcyclohexen-1-yl)pent-4-enyl formate.
What is the SMILES notation for 1-(3,3-dimethylcyclohexen-1-yl)pent-4-enyl formate?
The canonical SMILES for 1-(3,3-dimethylcyclohexen-1-yl)pent-4-enyl formate is C=CCCC(OC=O)C1=CC(C)(C)CCC1.
What is the InChIKey of 1-(3,3-dimethylcyclohexen-1-yl)pent-4-enyl formate?
The InChIKey is IGVLXUBFHITPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-4-5-8-13(16-11-15)12-7-6-9-14(2,3)10-12/h4,10-11,13H,1,5-9H2,2-3H3.
What are the key properties of 1-(3,3-dimethylcyclohexen-1-yl)pent-4-enyl formate?
1-(3,3-dimethylcyclohexen-1-yl)pent-4-enyl formate has a molecular weight of 222.33 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylcyclohexen-1-yl)pent-4-enyl formate is sourced from PubChem (CID 21325630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).