diethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate

C19H28O4 — CID 140676679

IUPACdiethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
SMILESCCCCCC1(C=C(C(=O)OCC)C(=O)OCC)C=CC=CC1
InChIInChI=1S/C19H28O4/c1-4-7-9-12-19(13-10-8-11-14-19)15-16(17(20)22-5-2)18(21)23-6-3/h8,10-11,13,15H,4-7,9,12,14H2,1-3H3
InChIKeyMNRDCVXATWFBSJ-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.12
Rot. Bonds9

About diethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate

diethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate (PubChem CID 140676679) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is diethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
PubChem CID140676679
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Namediethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
SMILESCCCCCC1(C=C(C(=O)OCC)C(=O)OCC)C=CC=CC1
InChIInChI=1S/C19H28O4/c1-4-7-9-12-19(13-10-8-11-14-19)15-16(17(20)22-5-2)18(21)23-6-3/h8,10-11,13,15H,4-7,9,12,14H2,1-3H3
InChIKeyMNRDCVXATWFBSJ-UHFFFAOYSA-N
XLogP4.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate (CID 140676679) is diethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate is CCCCCC1(C=C(C(=O)OCC)C(=O)OCC)C=CC=CC1.
What is the InChIKey of diethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate?
The InChIKey is MNRDCVXATWFBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-4-7-9-12-19(13-10-8-11-14-19)15-16(17(20)22-5-2)18(21)23-6-3/h8,10-11,13,15H,4-7,9,12,14H2,1-3H3.
What are the key properties of diethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate?
diethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate has a molecular weight of 320.43 g/mol, XLogP of 4.12, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate is sourced from PubChem (CID 140676679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).