(2E,4E)-6,6-dimethyl-5-[(E)-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyprop-1-enyl]nona-2,4-diene

C21H32O — CID 144559252

IUPAC(2E,4E)-6,6-dimethyl-5-[(E)-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyprop-1-enyl]nona-2,4-diene
SMILESC=C/C(C)=C(\C=C)O/C(C)=C/C(=C\C=C\C)C(C)(C)CCC
InChIInChI=1S/C21H32O/c1-9-13-14-19(21(7,8)15-10-2)16-18(6)22-20(12-4)17(5)11-3/h9,11-14,16H,3-4,10,15H2,1-2,5-8H3/b13-9+,18-16+,19-14+,20-17+
InChIKeyOUACGWVMUMKKBA-HOXMAWKMSA-N
MW300.49 g/mol
LogP6.88
Rot. Bonds9

About (2E,4E)-6,6-dimethyl-5-[(E)-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyprop-1-enyl]nona-2,4-diene

(2E,4E)-6,6-dimethyl-5-[(E)-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyprop-1-enyl]nona-2,4-diene (PubChem CID 144559252) has the molecular formula C21H32O and a molecular weight of 300.49 g/mol. Its IUPAC name is (2E,4E)-6,6-dimethyl-5-[(E)-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyprop-1-enyl]nona-2,4-diene.

Molecular Properties

Compound Name(2E,4E)-6,6-dimethyl-5-[(E)-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyprop-1-enyl]nona-2,4-diene
PubChem CID144559252
Molecular FormulaC21H32O
Molecular Weight300.49 g/mol
Exact Mass300.25
IUPAC Name(2E,4E)-6,6-dimethyl-5-[(E)-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyprop-1-enyl]nona-2,4-diene
SMILESC=C/C(C)=C(\C=C)O/C(C)=C/C(=C\C=C\C)C(C)(C)CCC
InChIInChI=1S/C21H32O/c1-9-13-14-19(21(7,8)15-10-2)16-18(6)22-20(12-4)17(5)11-3/h9,11-14,16H,3-4,10,15H2,1-2,5-8H3/b13-9+,18-16+,19-14+,20-17+
InChIKeyOUACGWVMUMKKBA-HOXMAWKMSA-N
XLogP6.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-6,6-dimethyl-5-[(E)-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyprop-1-enyl]nona-2,4-diene?
The IUPAC name of (2E,4E)-6,6-dimethyl-5-[(E)-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyprop-1-enyl]nona-2,4-diene (CID 144559252) is (2E,4E)-6,6-dimethyl-5-[(E)-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyprop-1-enyl]nona-2,4-diene.
What is the SMILES notation for (2E,4E)-6,6-dimethyl-5-[(E)-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyprop-1-enyl]nona-2,4-diene?
The canonical SMILES for (2E,4E)-6,6-dimethyl-5-[(E)-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyprop-1-enyl]nona-2,4-diene is C=C/C(C)=C(\C=C)O/C(C)=C/C(=C\C=C\C)C(C)(C)CCC.
What is the InChIKey of (2E,4E)-6,6-dimethyl-5-[(E)-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyprop-1-enyl]nona-2,4-diene?
The InChIKey is OUACGWVMUMKKBA-HOXMAWKMSA-N. The full InChI is InChI=1S/C21H32O/c1-9-13-14-19(21(7,8)15-10-2)16-18(6)22-20(12-4)17(5)11-3/h9,11-14,16H,3-4,10,15H2,1-2,5-8H3/b13-9+,18-16+,19-14+,20-17+.
What are the key properties of (2E,4E)-6,6-dimethyl-5-[(E)-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyprop-1-enyl]nona-2,4-diene?
(2E,4E)-6,6-dimethyl-5-[(E)-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyprop-1-enyl]nona-2,4-diene has a molecular weight of 300.49 g/mol, XLogP of 6.88, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-6,6-dimethyl-5-[(E)-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyprop-1-enyl]nona-2,4-diene is sourced from PubChem (CID 144559252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).