2-[(2E,6E,10Z)-3,7-dimethyl-10-[(6R)-2-oxo-6-prop-1-en-2-yloxan-3-ylidene]deca-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione

C27H34O4 — CID 163027578

IUPAC2-[(2E,6E,10Z)-3,7-dimethyl-10-[(6R)-2-oxo-6-prop-1-en-2-yloxan-3-ylidene]deca-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione
SMILESC=C(C)[C@H]1CC/C(=C/CC/C(C)=C/CC/C(C)=C/CC2=CC(=O)C=C(C)C2=O)C(=O)O1
InChIInChI=1S/C27H34O4/c1-18(2)25-15-14-22(27(30)31-25)11-7-10-19(3)8-6-9-20(4)12-13-23-17-24(28)16-21(5)26(23)29/h8,11-12,16-17,25H,1,6-7,9-10,13-15H2,2-5H3/b19-8+,20-12+,22-11-/t25-/m1/s1
InChIKeyQLPPFXAWHWHPOA-YYKMCKDXSA-N
MW422.57 g/mol
LogP6.06
Rot. Bonds9

About 2-[(2E,6E,10Z)-3,7-dimethyl-10-[(6R)-2-oxo-6-prop-1-en-2-yloxan-3-ylidene]deca-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione

2-[(2E,6E,10Z)-3,7-dimethyl-10-[(6R)-2-oxo-6-prop-1-en-2-yloxan-3-ylidene]deca-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 163027578) has the molecular formula C27H34O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-[(2E,6E,10Z)-3,7-dimethyl-10-[(6R)-2-oxo-6-prop-1-en-2-yloxan-3-ylidene]deca-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(2E,6E,10Z)-3,7-dimethyl-10-[(6R)-2-oxo-6-prop-1-en-2-yloxan-3-ylidene]deca-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID163027578
Molecular FormulaC27H34O4
Molecular Weight422.57 g/mol
Exact Mass422.25
IUPAC Name2-[(2E,6E,10Z)-3,7-dimethyl-10-[(6R)-2-oxo-6-prop-1-en-2-yloxan-3-ylidene]deca-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione
SMILESC=C(C)[C@H]1CC/C(=C/CC/C(C)=C/CC/C(C)=C/CC2=CC(=O)C=C(C)C2=O)C(=O)O1
InChIInChI=1S/C27H34O4/c1-18(2)25-15-14-22(27(30)31-25)11-7-10-19(3)8-6-9-20(4)12-13-23-17-24(28)16-21(5)26(23)29/h8,11-12,16-17,25H,1,6-7,9-10,13-15H2,2-5H3/b19-8+,20-12+,22-11-/t25-/m1/s1
InChIKeyQLPPFXAWHWHPOA-YYKMCKDXSA-N
XLogP6.06
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(2E,6E,10Z)-3,7-dimethyl-10-[(6R)-2-oxo-6-prop-1-en-2-yloxan-3-ylidene]deca-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,6E,10Z)-3,7-dimethyl-10-[(6R)-2-oxo-6-prop-1-en-2-yloxan-3-ylidene]deca-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(2E,6E,10Z)-3,7-dimethyl-10-[(6R)-2-oxo-6-prop-1-en-2-yloxan-3-ylidene]deca-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione (CID 163027578) is 2-[(2E,6E,10Z)-3,7-dimethyl-10-[(6R)-2-oxo-6-prop-1-en-2-yloxan-3-ylidene]deca-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(2E,6E,10Z)-3,7-dimethyl-10-[(6R)-2-oxo-6-prop-1-en-2-yloxan-3-ylidene]deca-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(2E,6E,10Z)-3,7-dimethyl-10-[(6R)-2-oxo-6-prop-1-en-2-yloxan-3-ylidene]deca-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione is C=C(C)[C@H]1CC/C(=C/CC/C(C)=C/CC/C(C)=C/CC2=CC(=O)C=C(C)C2=O)C(=O)O1.
What is the InChIKey of 2-[(2E,6E,10Z)-3,7-dimethyl-10-[(6R)-2-oxo-6-prop-1-en-2-yloxan-3-ylidene]deca-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is QLPPFXAWHWHPOA-YYKMCKDXSA-N. The full InChI is InChI=1S/C27H34O4/c1-18(2)25-15-14-22(27(30)31-25)11-7-10-19(3)8-6-9-20(4)12-13-23-17-24(28)16-21(5)26(23)29/h8,11-12,16-17,25H,1,6-7,9-10,13-15H2,2-5H3/b19-8+,20-12+,22-11-/t25-/m1/s1.
What are the key properties of 2-[(2E,6E,10Z)-3,7-dimethyl-10-[(6R)-2-oxo-6-prop-1-en-2-yloxan-3-ylidene]deca-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione?
2-[(2E,6E,10Z)-3,7-dimethyl-10-[(6R)-2-oxo-6-prop-1-en-2-yloxan-3-ylidene]deca-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 422.57 g/mol, XLogP of 6.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E,10Z)-3,7-dimethyl-10-[(6R)-2-oxo-6-prop-1-en-2-yloxan-3-ylidene]deca-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 163027578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).