ethyl 5-(2-pent-1-ynylcyclohexen-1-yl)hexa-3,4-dienoate

C19H26O2 — CID 134884568

IUPACethyl 5-(2-pent-1-ynylcyclohexen-1-yl)hexa-3,4-dienoate
SMILESCCCC#CC1=C(C(C)=C=CCC(=O)OCC)CCCC1
InChIInChI=1S/C19H26O2/c1-4-6-7-12-17-13-8-9-14-18(17)16(3)11-10-15-19(20)21-5-2/h10H,4-6,8-9,13-15H2,1-3H3
InChIKeyJWUPKVXGAPKJTL-UHFFFAOYSA-N
MW286.42 g/mol
LogP4.72
Rot. Bonds5

About ethyl 5-(2-pent-1-ynylcyclohexen-1-yl)hexa-3,4-dienoate

ethyl 5-(2-pent-1-ynylcyclohexen-1-yl)hexa-3,4-dienoate (PubChem CID 134884568) has the molecular formula C19H26O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is ethyl 5-(2-pent-1-ynylcyclohexen-1-yl)hexa-3,4-dienoate.

Molecular Properties

Compound Nameethyl 5-(2-pent-1-ynylcyclohexen-1-yl)hexa-3,4-dienoate
PubChem CID134884568
Molecular FormulaC19H26O2
Molecular Weight286.42 g/mol
Exact Mass286.19
IUPAC Nameethyl 5-(2-pent-1-ynylcyclohexen-1-yl)hexa-3,4-dienoate
SMILESCCCC#CC1=C(C(C)=C=CCC(=O)OCC)CCCC1
InChIInChI=1S/C19H26O2/c1-4-6-7-12-17-13-8-9-14-18(17)16(3)11-10-15-19(20)21-5-2/h10H,4-6,8-9,13-15H2,1-3H3
InChIKeyJWUPKVXGAPKJTL-UHFFFAOYSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 5-(2-pent-1-ynylcyclohexen-1-yl)hexa-3,4-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-pent-1-ynylcyclohexen-1-yl)hexa-3,4-dienoate?
The IUPAC name of ethyl 5-(2-pent-1-ynylcyclohexen-1-yl)hexa-3,4-dienoate (CID 134884568) is ethyl 5-(2-pent-1-ynylcyclohexen-1-yl)hexa-3,4-dienoate.
What is the SMILES notation for ethyl 5-(2-pent-1-ynylcyclohexen-1-yl)hexa-3,4-dienoate?
The canonical SMILES for ethyl 5-(2-pent-1-ynylcyclohexen-1-yl)hexa-3,4-dienoate is CCCC#CC1=C(C(C)=C=CCC(=O)OCC)CCCC1.
What is the InChIKey of ethyl 5-(2-pent-1-ynylcyclohexen-1-yl)hexa-3,4-dienoate?
The InChIKey is JWUPKVXGAPKJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O2/c1-4-6-7-12-17-13-8-9-14-18(17)16(3)11-10-15-19(20)21-5-2/h10H,4-6,8-9,13-15H2,1-3H3.
What are the key properties of ethyl 5-(2-pent-1-ynylcyclohexen-1-yl)hexa-3,4-dienoate?
ethyl 5-(2-pent-1-ynylcyclohexen-1-yl)hexa-3,4-dienoate has a molecular weight of 286.42 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-pent-1-ynylcyclohexen-1-yl)hexa-3,4-dienoate is sourced from PubChem (CID 134884568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).