(1Z,2E,6E,8E)-2,10-dimethyl-1-(5-methylidene-2,4-dioxooxolan-3-ylidene)dodeca-2,6,8-trien-1-olate

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
SMILESC=C1OC(=O)/C(=C([O-])/C(C)=C/CC/C=C/C=C/C(C)CC)C1=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
MW315.39 g/mol
LogP3.13
Rot. Bonds7

About (1Z,2E,6E,8E)-2,10-dimethyl-1-(5-methylidene-2,4-dioxooxolan-3-ylidene)dodeca-2,6,8-trien-1-olate

(1Z,2E,6E,8E)-2,10-dimethyl-1-(5-methylidene-2,4-dioxooxolan-3-ylidene)dodeca-2,6,8-trien-1-olate (PubChem CID 162680195) has the molecular formula C19H23O4- and a molecular weight of 315.39 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 Name(1Z,2E,6E,8E)-2,10-dimethyl-1-(5-methylidene-2,4-dioxooxolan-3-ylidene)dodeca-2,6,8-trien-1-olate
PubChem CID162680195
Molecular FormulaC19H23O4-
Molecular Weight315.39 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
SMILESC=C1OC(=O)/C(=C([O-])/C(C)=C/CC/C=C/C=C/C(C)CC)C1=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
XLogP3.13
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.13
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 (1Z,2E,6E,8E)-2,10-dimethyl-1-(5-methylidene-2,4-dioxooxolan-3-ylidene)dodeca-2,6,8-trien-1-olate?
The IUPAC name of (1Z,2E,6E,8E)-2,10-dimethyl-1-(5-methylidene-2,4-dioxooxolan-3-ylidene)dodeca-2,6,8-trien-1-olate (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 (1Z,2E,6E,8E)-2,10-dimethyl-1-(5-methylidene-2,4-dioxooxolan-3-ylidene)dodeca-2,6,8-trien-1-olate?
The canonical SMILES for (1Z,2E,6E,8E)-2,10-dimethyl-1-(5-methylidene-2,4-dioxooxolan-3-ylidene)dodeca-2,6,8-trien-1-olate is C=C1OC(=O)/C(=C([O-])/C(C)=C/CC/C=C/C=C/C(C)CC)C1=O.
What is the InChIKey of (1Z,2E,6E,8E)-2,10-dimethyl-1-(5-methylidene-2,4-dioxooxolan-3-ylidene)dodeca-2,6,8-trien-1-olate?
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 (1Z,2E,6E,8E)-2,10-dimethyl-1-(5-methylidene-2,4-dioxooxolan-3-ylidene)dodeca-2,6,8-trien-1-olate?
(1Z,2E,6E,8E)-2,10-dimethyl-1-(5-methylidene-2,4-dioxooxolan-3-ylidene)dodeca-2,6,8-trien-1-olate has a molecular weight of 315.39 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,2E,6E,8E)-2,10-dimethyl-1-(5-methylidene-2,4-dioxooxolan-3-ylidene)dodeca-2,6,8-trien-1-olate is sourced from PubChem (CID 162680195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).