(5Z)-2-methyl-5-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]decane-4,6-dione

C18H29NO2 — CID 130327941

IUPAC(5Z)-2-methyl-5-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]decane-4,6-dione
SMILESCCCCC(=O)/C(=C/C=C1\CCCN1C)C(=O)CC(C)C
InChIInChI=1S/C18H29NO2/c1-5-6-9-17(20)16(18(21)13-14(2)3)11-10-15-8-7-12-19(15)4/h10-11,14H,5-9,12-13H2,1-4H3/b15-10+,16-11-
InChIKeyHWDMPRYANKKBEY-AXOLISODSA-N
MW291.44 g/mol
LogP3.90
Rot. Bonds8

About (5Z)-2-methyl-5-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]decane-4,6-dione

(5Z)-2-methyl-5-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]decane-4,6-dione (PubChem CID 130327941) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is (5Z)-2-methyl-5-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]decane-4,6-dione.

Molecular Properties

Compound Name(5Z)-2-methyl-5-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]decane-4,6-dione
PubChem CID130327941
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name(5Z)-2-methyl-5-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]decane-4,6-dione
SMILESCCCCC(=O)/C(=C/C=C1\CCCN1C)C(=O)CC(C)C
InChIInChI=1S/C18H29NO2/c1-5-6-9-17(20)16(18(21)13-14(2)3)11-10-15-8-7-12-19(15)4/h10-11,14H,5-9,12-13H2,1-4H3/b15-10+,16-11-
InChIKeyHWDMPRYANKKBEY-AXOLISODSA-N
XLogP3.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (5Z)-2-methyl-5-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]decane-4,6-dione?
The IUPAC name of (5Z)-2-methyl-5-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]decane-4,6-dione (CID 130327941) is (5Z)-2-methyl-5-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]decane-4,6-dione.
What is the SMILES notation for (5Z)-2-methyl-5-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]decane-4,6-dione?
The canonical SMILES for (5Z)-2-methyl-5-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]decane-4,6-dione is CCCCC(=O)/C(=C/C=C1\CCCN1C)C(=O)CC(C)C.
What is the InChIKey of (5Z)-2-methyl-5-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]decane-4,6-dione?
The InChIKey is HWDMPRYANKKBEY-AXOLISODSA-N. The full InChI is InChI=1S/C18H29NO2/c1-5-6-9-17(20)16(18(21)13-14(2)3)11-10-15-8-7-12-19(15)4/h10-11,14H,5-9,12-13H2,1-4H3/b15-10+,16-11-.
What are the key properties of (5Z)-2-methyl-5-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]decane-4,6-dione?
(5Z)-2-methyl-5-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]decane-4,6-dione has a molecular weight of 291.44 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-methyl-5-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]decane-4,6-dione is sourced from PubChem (CID 130327941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).