dimethyl 2-[(E)-3-cyclohexylprop-2-enyl]-2-prop-2-ynylpropanedioate

C17H24O4 — CID 10935222

IUPACdimethyl 2-[(E)-3-cyclohexylprop-2-enyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C/C=C/C1CCCCC1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H24O4/c1-4-12-17(15(18)20-2,16(19)21-3)13-8-11-14-9-6-5-7-10-14/h1,8,11,14H,5-7,9-10,12-13H2,2-3H3/b11-8+
InChIKeyYYVKJUQTMBYEIL-DHZHZOJOSA-N
MW292.38 g/mol
LogP2.87
Rot. Bonds6

About dimethyl 2-[(E)-3-cyclohexylprop-2-enyl]-2-prop-2-ynylpropanedioate

dimethyl 2-[(E)-3-cyclohexylprop-2-enyl]-2-prop-2-ynylpropanedioate (PubChem CID 10935222) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is dimethyl 2-[(E)-3-cyclohexylprop-2-enyl]-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-3-cyclohexylprop-2-enyl]-2-prop-2-ynylpropanedioate
PubChem CID10935222
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namedimethyl 2-[(E)-3-cyclohexylprop-2-enyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C/C=C/C1CCCCC1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H24O4/c1-4-12-17(15(18)20-2,16(19)21-3)13-8-11-14-9-6-5-7-10-14/h1,8,11,14H,5-7,9-10,12-13H2,2-3H3/b11-8+
InChIKeyYYVKJUQTMBYEIL-DHZHZOJOSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-3-cyclohexylprop-2-enyl]-2-prop-2-ynylpropanedioate?
The IUPAC name of dimethyl 2-[(E)-3-cyclohexylprop-2-enyl]-2-prop-2-ynylpropanedioate (CID 10935222) is dimethyl 2-[(E)-3-cyclohexylprop-2-enyl]-2-prop-2-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-[(E)-3-cyclohexylprop-2-enyl]-2-prop-2-ynylpropanedioate?
The canonical SMILES for dimethyl 2-[(E)-3-cyclohexylprop-2-enyl]-2-prop-2-ynylpropanedioate is C#CCC(C/C=C/C1CCCCC1)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-3-cyclohexylprop-2-enyl]-2-prop-2-ynylpropanedioate?
The InChIKey is YYVKJUQTMBYEIL-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H24O4/c1-4-12-17(15(18)20-2,16(19)21-3)13-8-11-14-9-6-5-7-10-14/h1,8,11,14H,5-7,9-10,12-13H2,2-3H3/b11-8+.
What are the key properties of dimethyl 2-[(E)-3-cyclohexylprop-2-enyl]-2-prop-2-ynylpropanedioate?
dimethyl 2-[(E)-3-cyclohexylprop-2-enyl]-2-prop-2-ynylpropanedioate has a molecular weight of 292.38 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-3-cyclohexylprop-2-enyl]-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 10935222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).