(2E,4E,6E,8E)-3,7-dimethyl-9-pyren-1-ylnona-2,4,6,8-tetraenoic acid

C27H22O2 — CID 51040426

IUPAC(2E,4E,6E,8E)-3,7-dimethyl-9-pyren-1-ylnona-2,4,6,8-tetraenoic acid
SMILESCC(/C=C/c1ccc2ccc3cccc4ccc1c2c34)=C\C=C\C(C)=C\C(=O)O
InChIInChI=1S/C27H22O2/c1-18(5-3-6-19(2)17-25(28)29)9-10-20-11-12-23-14-13-21-7-4-8-22-15-16-24(20)27(23)26(21)22/h3-17H,1-2H3,(H,28,29)/b6-3+,10-9+,18-5+,19-17+
InChIKeyLLPAWPUHWPYZJC-PANGCVPZSA-N
MW378.47 g/mol
LogP7.13
Rot. Bonds5

About (2E,4E,6E,8E)-3,7-dimethyl-9-pyren-1-ylnona-2,4,6,8-tetraenoic acid

(2E,4E,6E,8E)-3,7-dimethyl-9-pyren-1-ylnona-2,4,6,8-tetraenoic acid (PubChem CID 51040426) has the molecular formula C27H22O2 and a molecular weight of 378.47 g/mol. Its IUPAC name is (2E,4E,6E,8E)-3,7-dimethyl-9-pyren-1-ylnona-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name(2E,4E,6E,8E)-3,7-dimethyl-9-pyren-1-ylnona-2,4,6,8-tetraenoic acid
PubChem CID51040426
Molecular FormulaC27H22O2
Molecular Weight378.47 g/mol
Exact Mass378.16
IUPAC Name(2E,4E,6E,8E)-3,7-dimethyl-9-pyren-1-ylnona-2,4,6,8-tetraenoic acid
SMILESCC(/C=C/c1ccc2ccc3cccc4ccc1c2c34)=C\C=C\C(C)=C\C(=O)O
InChIInChI=1S/C27H22O2/c1-18(5-3-6-19(2)17-25(28)29)9-10-20-11-12-23-14-13-21-7-4-8-22-15-16-24(20)27(23)26(21)22/h3-17H,1-2H3,(H,28,29)/b6-3+,10-9+,18-5+,19-17+
InChIKeyLLPAWPUHWPYZJC-PANGCVPZSA-N
XLogP7.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-3,7-dimethyl-9-pyren-1-ylnona-2,4,6,8-tetraenoic acid?
The IUPAC name of (2E,4E,6E,8E)-3,7-dimethyl-9-pyren-1-ylnona-2,4,6,8-tetraenoic acid (CID 51040426) is (2E,4E,6E,8E)-3,7-dimethyl-9-pyren-1-ylnona-2,4,6,8-tetraenoic acid.
What is the SMILES notation for (2E,4E,6E,8E)-3,7-dimethyl-9-pyren-1-ylnona-2,4,6,8-tetraenoic acid?
The canonical SMILES for (2E,4E,6E,8E)-3,7-dimethyl-9-pyren-1-ylnona-2,4,6,8-tetraenoic acid is CC(/C=C/c1ccc2ccc3cccc4ccc1c2c34)=C\C=C\C(C)=C\C(=O)O.
What is the InChIKey of (2E,4E,6E,8E)-3,7-dimethyl-9-pyren-1-ylnona-2,4,6,8-tetraenoic acid?
The InChIKey is LLPAWPUHWPYZJC-PANGCVPZSA-N. The full InChI is InChI=1S/C27H22O2/c1-18(5-3-6-19(2)17-25(28)29)9-10-20-11-12-23-14-13-21-7-4-8-22-15-16-24(20)27(23)26(21)22/h3-17H,1-2H3,(H,28,29)/b6-3+,10-9+,18-5+,19-17+.
What are the key properties of (2E,4E,6E,8E)-3,7-dimethyl-9-pyren-1-ylnona-2,4,6,8-tetraenoic acid?
(2E,4E,6E,8E)-3,7-dimethyl-9-pyren-1-ylnona-2,4,6,8-tetraenoic acid has a molecular weight of 378.47 g/mol, XLogP of 7.13, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-3,7-dimethyl-9-pyren-1-ylnona-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 51040426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).