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

C36H38O2 — CID 102313197

IUPAC2-methyl-3-[(2E,6E,10E)-3,7,11-trimethyl-12-naphthalen-2-yldodeca-2,6,10-trienyl]naphthalene-1,4-dione
SMILESCC1=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)Cc2ccc3ccccc3c2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C36H38O2/c1-25(12-10-14-27(3)23-29-20-21-30-15-5-6-16-31(30)24-29)11-9-13-26(2)19-22-32-28(4)35(37)33-17-7-8-18-34(33)36(32)38/h5-8,11,14-21,24H,9-10,12-13,22-23H2,1-4H3/b25-11+,26-19+,27-14+
InChIKeyDSYUDVONUJTNMX-SSZCEDEWSA-N
MW502.70 g/mol
LogP9.57
Rot. Bonds10

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

2-methyl-3-[(2E,6E,10E)-3,7,11-trimethyl-12-naphthalen-2-yldodeca-2,6,10-trienyl]naphthalene-1,4-dione (PubChem CID 102313197) 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-2-yldodeca-2,6,10-trienyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-methyl-3-[(2E,6E,10E)-3,7,11-trimethyl-12-naphthalen-2-yldodeca-2,6,10-trienyl]naphthalene-1,4-dione
PubChem CID102313197
Molecular FormulaC36H38O2
Molecular Weight502.70 g/mol
Exact Mass502.29
IUPAC Name2-methyl-3-[(2E,6E,10E)-3,7,11-trimethyl-12-naphthalen-2-yldodeca-2,6,10-trienyl]naphthalene-1,4-dione
SMILESCC1=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)Cc2ccc3ccccc3c2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C36H38O2/c1-25(12-10-14-27(3)23-29-20-21-30-15-5-6-16-31(30)24-29)11-9-13-26(2)19-22-32-28(4)35(37)33-17-7-8-18-34(33)36(32)38/h5-8,11,14-21,24H,9-10,12-13,22-23H2,1-4H3/b25-11+,26-19+,27-14+
InChIKeyDSYUDVONUJTNMX-SSZCEDEWSA-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-2-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-2-yldodeca-2,6,10-trienyl]naphthalene-1,4-dione (CID 102313197) is 2-methyl-3-[(2E,6E,10E)-3,7,11-trimethyl-12-naphthalen-2-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-2-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-2-yldodeca-2,6,10-trienyl]naphthalene-1,4-dione is CC1=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)Cc2ccc3ccccc3c2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-methyl-3-[(2E,6E,10E)-3,7,11-trimethyl-12-naphthalen-2-yldodeca-2,6,10-trienyl]naphthalene-1,4-dione?
The InChIKey is DSYUDVONUJTNMX-SSZCEDEWSA-N. The full InChI is InChI=1S/C36H38O2/c1-25(12-10-14-27(3)23-29-20-21-30-15-5-6-16-31(30)24-29)11-9-13-26(2)19-22-32-28(4)35(37)33-17-7-8-18-34(33)36(32)38/h5-8,11,14-21,24H,9-10,12-13,22-23H2,1-4H3/b25-11+,26-19+,27-14+.
What are the key properties of 2-methyl-3-[(2E,6E,10E)-3,7,11-trimethyl-12-naphthalen-2-yldodeca-2,6,10-trienyl]naphthalene-1,4-dione?
2-methyl-3-[(2E,6E,10E)-3,7,11-trimethyl-12-naphthalen-2-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-2-yldodeca-2,6,10-trienyl]naphthalene-1,4-dione is sourced from PubChem (CID 102313197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).