dimethyl 2-(cyclohexa-1,4-dien-1-ylmethyl)-2-prop-2-ynylpropanedioate

C15H18O4 — CID 102472787

IUPACdimethyl 2-(cyclohexa-1,4-dien-1-ylmethyl)-2-prop-2-ynylpropanedioate
SMILESC#CCC(CC1=CCC=CC1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H18O4/c1-4-10-15(13(16)18-2,14(17)19-3)11-12-8-6-5-7-9-12/h1,5-6,9H,7-8,10-11H2,2-3H3
InChIKeyBYNFTWSCTGOUQO-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.01
Rot. Bonds5

About dimethyl 2-(cyclohexa-1,4-dien-1-ylmethyl)-2-prop-2-ynylpropanedioate

dimethyl 2-(cyclohexa-1,4-dien-1-ylmethyl)-2-prop-2-ynylpropanedioate (PubChem CID 102472787) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is dimethyl 2-(cyclohexa-1,4-dien-1-ylmethyl)-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-(cyclohexa-1,4-dien-1-ylmethyl)-2-prop-2-ynylpropanedioate
PubChem CID102472787
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Namedimethyl 2-(cyclohexa-1,4-dien-1-ylmethyl)-2-prop-2-ynylpropanedioate
SMILESC#CCC(CC1=CCC=CC1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H18O4/c1-4-10-15(13(16)18-2,14(17)19-3)11-12-8-6-5-7-9-12/h1,5-6,9H,7-8,10-11H2,2-3H3
InChIKeyBYNFTWSCTGOUQO-UHFFFAOYSA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.01
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-(cyclohexa-1,4-dien-1-ylmethyl)-2-prop-2-ynylpropanedioate?
The IUPAC name of dimethyl 2-(cyclohexa-1,4-dien-1-ylmethyl)-2-prop-2-ynylpropanedioate (CID 102472787) is dimethyl 2-(cyclohexa-1,4-dien-1-ylmethyl)-2-prop-2-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-(cyclohexa-1,4-dien-1-ylmethyl)-2-prop-2-ynylpropanedioate?
The canonical SMILES for dimethyl 2-(cyclohexa-1,4-dien-1-ylmethyl)-2-prop-2-ynylpropanedioate is C#CCC(CC1=CCC=CC1)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(cyclohexa-1,4-dien-1-ylmethyl)-2-prop-2-ynylpropanedioate?
The InChIKey is BYNFTWSCTGOUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-4-10-15(13(16)18-2,14(17)19-3)11-12-8-6-5-7-9-12/h1,5-6,9H,7-8,10-11H2,2-3H3.
What are the key properties of dimethyl 2-(cyclohexa-1,4-dien-1-ylmethyl)-2-prop-2-ynylpropanedioate?
dimethyl 2-(cyclohexa-1,4-dien-1-ylmethyl)-2-prop-2-ynylpropanedioate has a molecular weight of 262.30 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(cyclohexa-1,4-dien-1-ylmethyl)-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 102472787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).