dimethyl 4-[2-(cyclohexylmethylamino)ethylidene]pent-2-enedioate

C16H25NO4 — CID 88925685

IUPACdimethyl 4-[2-(cyclohexylmethylamino)ethylidene]pent-2-enedioate
SMILESCOC(=O)C=CC(=CCNCC1CCCCC1)C(=O)OC
InChIInChI=1S/C16H25NO4/c1-20-15(18)9-8-14(16(19)21-2)10-11-17-12-13-6-4-3-5-7-13/h8-10,13,17H,3-7,11-12H2,1-2H3
InChIKeyVCFDNHFWYBIRPN-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.98
Rot. Bonds7

About dimethyl 4-[2-(cyclohexylmethylamino)ethylidene]pent-2-enedioate

dimethyl 4-[2-(cyclohexylmethylamino)ethylidene]pent-2-enedioate (PubChem CID 88925685) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is dimethyl 4-[2-(cyclohexylmethylamino)ethylidene]pent-2-enedioate.

Molecular Properties

Compound Namedimethyl 4-[2-(cyclohexylmethylamino)ethylidene]pent-2-enedioate
PubChem CID88925685
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Namedimethyl 4-[2-(cyclohexylmethylamino)ethylidene]pent-2-enedioate
SMILESCOC(=O)C=CC(=CCNCC1CCCCC1)C(=O)OC
InChIInChI=1S/C16H25NO4/c1-20-15(18)9-8-14(16(19)21-2)10-11-17-12-13-6-4-3-5-7-13/h8-10,13,17H,3-7,11-12H2,1-2H3
InChIKeyVCFDNHFWYBIRPN-UHFFFAOYSA-N
XLogP1.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[2-(cyclohexylmethylamino)ethylidene]pent-2-enedioate?
The IUPAC name of dimethyl 4-[2-(cyclohexylmethylamino)ethylidene]pent-2-enedioate (CID 88925685) is dimethyl 4-[2-(cyclohexylmethylamino)ethylidene]pent-2-enedioate.
What is the SMILES notation for dimethyl 4-[2-(cyclohexylmethylamino)ethylidene]pent-2-enedioate?
The canonical SMILES for dimethyl 4-[2-(cyclohexylmethylamino)ethylidene]pent-2-enedioate is COC(=O)C=CC(=CCNCC1CCCCC1)C(=O)OC.
What is the InChIKey of dimethyl 4-[2-(cyclohexylmethylamino)ethylidene]pent-2-enedioate?
The InChIKey is VCFDNHFWYBIRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-20-15(18)9-8-14(16(19)21-2)10-11-17-12-13-6-4-3-5-7-13/h8-10,13,17H,3-7,11-12H2,1-2H3.
What are the key properties of dimethyl 4-[2-(cyclohexylmethylamino)ethylidene]pent-2-enedioate?
dimethyl 4-[2-(cyclohexylmethylamino)ethylidene]pent-2-enedioate has a molecular weight of 295.38 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[2-(cyclohexylmethylamino)ethylidene]pent-2-enedioate is sourced from PubChem (CID 88925685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).