2-methyl-3-[(2E,6E,10E)-3,7,11-trimethyl-12-naphthalen-1-yldodeca-2,6,10-trienyl]naphthalene-1,4-dione

C36H38O2 — CID 102313196

IUPAC2-methyl-3-[(2E,6E,10E)-3,7,11-trimethyl-12-naphthalen-1-yldodeca-2,6,10-trienyl]naphthalene-1,4-dione
SMILESCC1=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)Cc2cccc3ccccc23)C(=O)c2ccccc2C1=O
InChIInChI=1S/C36H38O2/c1-25(13-10-15-27(3)24-30-18-11-17-29-16-5-6-19-32(29)30)12-9-14-26(2)22-23-31-28(4)35(37)33-20-7-8-21-34(33)36(31)38/h5-8,11-12,15-22H,9-10,13-14,23-24H2,1-4H3/b25-12+,26-22+,27-15+
InChIKeyIVYIVNAWUWHGEY-OXXVBBSTSA-N
MW502.70 g/mol
LogP9.57
Rot. Bonds10

About 2-methyl-3-[(2E,6E,10E)-3,7,11-trimethyl-12-naphthalen-1-yldodeca-2,6,10-trienyl]naphthalene-1,4-dione

2-methyl-3-[(2E,6E,10E)-3,7,11-trimethyl-12-naphthalen-1-yldodeca-2,6,10-trienyl]naphthalene-1,4-dione (PubChem CID 102313196) has the molecular formula C36H38O2 and a molecular weight of 502.70 g/mol. Its IUPAC name is 2-methyl-3-[(2E,6E,10E)-3,7,11-trimethyl-12-naphthalen-1-yldodeca-2,6,10-trienyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-methyl-3-[(2E,6E,10E)-3,7,11-trimethyl-12-naphthalen-1-yldodeca-2,6,10-trienyl]naphthalene-1,4-dione
PubChem CID102313196
Molecular FormulaC36H38O2
Molecular Weight502.70 g/mol
Exact Mass502.29
IUPAC Name2-methyl-3-[(2E,6E,10E)-3,7,11-trimethyl-12-naphthalen-1-yldodeca-2,6,10-trienyl]naphthalene-1,4-dione
SMILESCC1=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)Cc2cccc3ccccc23)C(=O)c2ccccc2C1=O
InChIInChI=1S/C36H38O2/c1-25(13-10-15-27(3)24-30-18-11-17-29-16-5-6-19-32(29)30)12-9-14-26(2)22-23-31-28(4)35(37)33-20-7-8-21-34(33)36(31)38/h5-8,11-12,15-22H,9-10,13-14,23-24H2,1-4H3/b25-12+,26-22+,27-15+
InChIKeyIVYIVNAWUWHGEY-OXXVBBSTSA-N
XLogP9.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2E,6E,10E)-3,7,11-trimethyl-12-naphthalen-1-yldodeca-2,6,10-trienyl]naphthalene-1,4-dione?
The IUPAC name of 2-methyl-3-[(2E,6E,10E)-3,7,11-trimethyl-12-naphthalen-1-yldodeca-2,6,10-trienyl]naphthalene-1,4-dione (CID 102313196) is 2-methyl-3-[(2E,6E,10E)-3,7,11-trimethyl-12-naphthalen-1-yldodeca-2,6,10-trienyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-methyl-3-[(2E,6E,10E)-3,7,11-trimethyl-12-naphthalen-1-yldodeca-2,6,10-trienyl]naphthalene-1,4-dione?
The canonical SMILES for 2-methyl-3-[(2E,6E,10E)-3,7,11-trimethyl-12-naphthalen-1-yldodeca-2,6,10-trienyl]naphthalene-1,4-dione is CC1=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)Cc2cccc3ccccc23)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-methyl-3-[(2E,6E,10E)-3,7,11-trimethyl-12-naphthalen-1-yldodeca-2,6,10-trienyl]naphthalene-1,4-dione?
The InChIKey is IVYIVNAWUWHGEY-OXXVBBSTSA-N. The full InChI is InChI=1S/C36H38O2/c1-25(13-10-15-27(3)24-30-18-11-17-29-16-5-6-19-32(29)30)12-9-14-26(2)22-23-31-28(4)35(37)33-20-7-8-21-34(33)36(31)38/h5-8,11-12,15-22H,9-10,13-14,23-24H2,1-4H3/b25-12+,26-22+,27-15+.
What are the key properties of 2-methyl-3-[(2E,6E,10E)-3,7,11-trimethyl-12-naphthalen-1-yldodeca-2,6,10-trienyl]naphthalene-1,4-dione?
2-methyl-3-[(2E,6E,10E)-3,7,11-trimethyl-12-naphthalen-1-yldodeca-2,6,10-trienyl]naphthalene-1,4-dione has a molecular weight of 502.70 g/mol, XLogP of 9.57, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2E,6E,10E)-3,7,11-trimethyl-12-naphthalen-1-yldodeca-2,6,10-trienyl]naphthalene-1,4-dione is sourced from PubChem (CID 102313196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).