trihazone D

C19H23O4- — CID 162680195

IUPAC(1Z,2E,6E,8E)-2,10-dimethyl-1-(5-methylidene-2,4-dioxooxolan-3-ylidene)dodeca-2,6,8-trien-1-olate
SMILESCCC(C)/C=C/C=C/CC/C=C(\C)/C(=C/1\C(=O)C(=C)OC1=O)/[O-]
InChIInChI=1S/C19H24O4/c1-5-13(2)11-9-7-6-8-10-12-14(3)17(20)16-18(21)15(4)23-19(16)22/h6-7,9,11-13,20H,4-5,8,10H2,1-3H3/p-1/b7-6+,11-9+,14-12+,17-16-
InChIKeyMGHXIJNJUGJJDD-ZVCHMPSQSA-M
MW315.40 g/mol
LogP5.90
Rot. Bonds7

About trihazone D

trihazone D (PubChem CID 162680195) has the molecular formula C19H23O4- and a molecular weight of 315.40 g/mol. Its IUPAC name is (1Z,2E,6E,8E)-2,10-dimethyl-1-(5-methylidene-2,4-dioxooxolan-3-ylidene)dodeca-2,6,8-trien-1-olate.

Molecular Properties

Compound Nametrihazone D
PubChem CID162680195
Molecular FormulaC19H23O4-
Molecular Weight315.40 g/mol
Exact Mass315.16
IUPAC Name(1Z,2E,6E,8E)-2,10-dimethyl-1-(5-methylidene-2,4-dioxooxolan-3-ylidene)dodeca-2,6,8-trien-1-olate
SMILESCCC(C)/C=C/C=C/CC/C=C(\C)/C(=C/1\C(=O)C(=C)OC1=O)/[O-]
InChIInChI=1S/C19H24O4/c1-5-13(2)11-9-7-6-8-10-12-14(3)17(20)16-18(21)15(4)23-19(16)22/h6-7,9,11-13,20H,4-5,8,10H2,1-3H3/p-1/b7-6+,11-9+,14-12+,17-16-
InChIKeyMGHXIJNJUGJJDD-ZVCHMPSQSA-M
XLogP5.90
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity603

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.40
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 trihazone D?
The IUPAC name of trihazone D (CID 162680195) is (1Z,2E,6E,8E)-2,10-dimethyl-1-(5-methylidene-2,4-dioxooxolan-3-ylidene)dodeca-2,6,8-trien-1-olate.
What is the SMILES notation for trihazone D?
The canonical SMILES for trihazone D is CCC(C)/C=C/C=C/CC/C=C(\C)/C(=C/1\C(=O)C(=C)OC1=O)/[O-].
What is the InChIKey of trihazone D?
The InChIKey is MGHXIJNJUGJJDD-ZVCHMPSQSA-M. The full InChI is InChI=1S/C19H24O4/c1-5-13(2)11-9-7-6-8-10-12-14(3)17(20)16-18(21)15(4)23-19(16)22/h6-7,9,11-13,20H,4-5,8,10H2,1-3H3/p-1/b7-6+,11-9+,14-12+,17-16-.
What are the key properties of trihazone D?
trihazone D has a molecular weight of 315.40 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trihazone D is sourced from PubChem (CID 162680195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).