6-hexyl-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene

C28H24O2 — CID 58410855

IUPAC6-hexyl-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene
SMILESCCCCCCc1cc2cc3c(ccc4c5cc6ccoc6cc5ccc34)cc2o1
InChIInChI=1S/C28H24O2/c1-2-3-4-5-6-22-13-21-15-26-19(17-28(21)30-22)8-10-23-24(26)9-7-18-16-27-20(11-12-29-27)14-25(18)23/h7-17H,2-6H2,1H3
InChIKeyVPZWKPAACKFGJK-UHFFFAOYSA-N
MW392.50 g/mol
LogP8.76
Rot. Bonds5

About 6-hexyl-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene

6-hexyl-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene (PubChem CID 58410855) has the molecular formula C28H24O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 6-hexyl-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene.

Molecular Properties

Compound Name6-hexyl-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene
PubChem CID58410855
Molecular FormulaC28H24O2
Molecular Weight392.50 g/mol
Exact Mass392.18
IUPAC Name6-hexyl-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene
SMILESCCCCCCc1cc2cc3c(ccc4c5cc6ccoc6cc5ccc34)cc2o1
InChIInChI=1S/C28H24O2/c1-2-3-4-5-6-22-13-21-15-26-19(17-28(21)30-22)8-10-23-24(26)9-7-18-16-27-20(11-12-29-27)14-25(18)23/h7-17H,2-6H2,1H3
InChIKeyVPZWKPAACKFGJK-UHFFFAOYSA-N
XLogP8.76
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-hexyl-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-hexyl-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene?
The IUPAC name of 6-hexyl-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene (CID 58410855) is 6-hexyl-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene.
What is the SMILES notation for 6-hexyl-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene?
The canonical SMILES for 6-hexyl-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene is CCCCCCc1cc2cc3c(ccc4c5cc6ccoc6cc5ccc34)cc2o1.
What is the InChIKey of 6-hexyl-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene?
The InChIKey is VPZWKPAACKFGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O2/c1-2-3-4-5-6-22-13-21-15-26-19(17-28(21)30-22)8-10-23-24(26)9-7-18-16-27-20(11-12-29-27)14-25(18)23/h7-17H,2-6H2,1H3.
What are the key properties of 6-hexyl-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene?
6-hexyl-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene has a molecular weight of 392.50 g/mol, XLogP of 8.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene is sourced from PubChem (CID 58410855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).