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

C17H22O2 — CID 134884927

IUPACethyl 5-(2-prop-1-ynylcyclohexen-1-yl)hexa-3,4-dienoate
SMILESCC#CC1=C(C(C)=C=CCC(=O)OCC)CCCC1
InChIInChI=1S/C17H22O2/c1-4-9-15-11-6-7-12-16(15)14(3)10-8-13-17(18)19-5-2/h8H,5-7,11-13H2,1-3H3
InChIKeyYYZNFMNAUJVLFG-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.93
Rot. Bonds4

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

ethyl 5-(2-prop-1-ynylcyclohexen-1-yl)hexa-3,4-dienoate (PubChem CID 134884927) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is ethyl 5-(2-prop-1-ynylcyclohexen-1-yl)hexa-3,4-dienoate.

Molecular Properties

Compound Nameethyl 5-(2-prop-1-ynylcyclohexen-1-yl)hexa-3,4-dienoate
PubChem CID134884927
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Nameethyl 5-(2-prop-1-ynylcyclohexen-1-yl)hexa-3,4-dienoate
SMILESCC#CC1=C(C(C)=C=CCC(=O)OCC)CCCC1
InChIInChI=1S/C17H22O2/c1-4-9-15-11-6-7-12-16(15)14(3)10-8-13-17(18)19-5-2/h8H,5-7,11-13H2,1-3H3
InChIKeyYYZNFMNAUJVLFG-UHFFFAOYSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-prop-1-ynylcyclohexen-1-yl)hexa-3,4-dienoate?
The IUPAC name of ethyl 5-(2-prop-1-ynylcyclohexen-1-yl)hexa-3,4-dienoate (CID 134884927) is ethyl 5-(2-prop-1-ynylcyclohexen-1-yl)hexa-3,4-dienoate.
What is the SMILES notation for ethyl 5-(2-prop-1-ynylcyclohexen-1-yl)hexa-3,4-dienoate?
The canonical SMILES for ethyl 5-(2-prop-1-ynylcyclohexen-1-yl)hexa-3,4-dienoate is CC#CC1=C(C(C)=C=CCC(=O)OCC)CCCC1.
What is the InChIKey of ethyl 5-(2-prop-1-ynylcyclohexen-1-yl)hexa-3,4-dienoate?
The InChIKey is YYZNFMNAUJVLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-4-9-15-11-6-7-12-16(15)14(3)10-8-13-17(18)19-5-2/h8H,5-7,11-13H2,1-3H3.
What are the key properties of ethyl 5-(2-prop-1-ynylcyclohexen-1-yl)hexa-3,4-dienoate?
ethyl 5-(2-prop-1-ynylcyclohexen-1-yl)hexa-3,4-dienoate has a molecular weight of 258.36 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-prop-1-ynylcyclohexen-1-yl)hexa-3,4-dienoate is sourced from PubChem (CID 134884927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).