2-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]-1,3-dioxolane

C29H48O2 — CID 11133747

IUPAC2-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]-1,3-dioxolane
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OCCO1
InChIInChI=1S/C29H48O2/c1-24(2)12-9-15-27(5)18-10-16-25(3)13-7-8-14-26(4)17-11-19-28(6)20-21-29-30-22-23-31-29/h12-14,18-19,29H,7-11,15-17,20-23H2,1-6H3/b25-13+,26-14+,27-18+,28-19+
InChIKeyKOHGEBHPCNVOAB-QOEMZADFSA-N
MW428.70 g/mol
LogP9.01
Rot. Bonds15

About 2-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]-1,3-dioxolane

2-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]-1,3-dioxolane (PubChem CID 11133747) has the molecular formula C29H48O2 and a molecular weight of 428.70 g/mol. Its IUPAC name is 2-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]-1,3-dioxolane
PubChem CID11133747
Molecular FormulaC29H48O2
Molecular Weight428.70 g/mol
Exact Mass428.37
IUPAC Name2-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]-1,3-dioxolane
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OCCO1
InChIInChI=1S/C29H48O2/c1-24(2)12-9-15-27(5)18-10-16-25(3)13-7-8-14-26(4)17-11-19-28(6)20-21-29-30-22-23-31-29/h12-14,18-19,29H,7-11,15-17,20-23H2,1-6H3/b25-13+,26-14+,27-18+,28-19+
InChIKeyKOHGEBHPCNVOAB-QOEMZADFSA-N
XLogP9.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]-1,3-dioxolane?
The IUPAC name of 2-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]-1,3-dioxolane (CID 11133747) is 2-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]-1,3-dioxolane.
What is the SMILES notation for 2-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]-1,3-dioxolane?
The canonical SMILES for 2-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]-1,3-dioxolane is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OCCO1.
What is the InChIKey of 2-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]-1,3-dioxolane?
The InChIKey is KOHGEBHPCNVOAB-QOEMZADFSA-N. The full InChI is InChI=1S/C29H48O2/c1-24(2)12-9-15-27(5)18-10-16-25(3)13-7-8-14-26(4)17-11-19-28(6)20-21-29-30-22-23-31-29/h12-14,18-19,29H,7-11,15-17,20-23H2,1-6H3/b25-13+,26-14+,27-18+,28-19+.
What are the key properties of 2-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]-1,3-dioxolane?
2-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]-1,3-dioxolane has a molecular weight of 428.70 g/mol, XLogP of 9.01, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]-1,3-dioxolane is sourced from PubChem (CID 11133747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).