1-(18-nonanoyl-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaen-6-yl)nonan-1-one

C40H44O4 — CID 118288594

IUPAC1-(18-nonanoyl-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaen-6-yl)nonan-1-one
SMILESCCCCCCCCC(=O)c1ccc2c(c1)oc1ccc3c(ccc4oc5cc(C(=O)CCCCCCCC)ccc5c43)c12
InChIInChI=1S/C40H44O4/c1-3-5-7-9-11-13-15-33(41)27-17-19-31-37(25-27)43-35-23-21-30-29(39(31)35)22-24-36-40(30)32-20-18-28(26-38(32)44-36)34(42)16-14-12-10-8-6-4-2/h17-26H,3-16H2,1-2H3
InChIKeyJJAPVPGVVHMJEU-UHFFFAOYSA-N
MW588.79 g/mol
LogP12.51
Rot. Bonds16

About 1-(18-nonanoyl-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaen-6-yl)nonan-1-one

1-(18-nonanoyl-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaen-6-yl)nonan-1-one (PubChem CID 118288594) has the molecular formula C40H44O4 and a molecular weight of 588.79 g/mol. Its IUPAC name is 1-(18-nonanoyl-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaen-6-yl)nonan-1-one.

Molecular Properties

Compound Name1-(18-nonanoyl-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaen-6-yl)nonan-1-one
PubChem CID118288594
Molecular FormulaC40H44O4
Molecular Weight588.79 g/mol
Exact Mass588.32
IUPAC Name1-(18-nonanoyl-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaen-6-yl)nonan-1-one
SMILESCCCCCCCCC(=O)c1ccc2c(c1)oc1ccc3c(ccc4oc5cc(C(=O)CCCCCCCC)ccc5c43)c12
InChIInChI=1S/C40H44O4/c1-3-5-7-9-11-13-15-33(41)27-17-19-31-37(25-27)43-35-23-21-30-29(39(31)35)22-24-36-40(30)32-20-18-28(26-38(32)44-36)34(42)16-14-12-10-8-6-4-2/h17-26H,3-16H2,1-2H3
InChIKeyJJAPVPGVVHMJEU-UHFFFAOYSA-N
XLogP12.51
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.79
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(18-nonanoyl-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaen-6-yl)nonan-1-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(18-nonanoyl-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaen-6-yl)nonan-1-one?
The IUPAC name of 1-(18-nonanoyl-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaen-6-yl)nonan-1-one (CID 118288594) is 1-(18-nonanoyl-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaen-6-yl)nonan-1-one.
What is the SMILES notation for 1-(18-nonanoyl-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaen-6-yl)nonan-1-one?
The canonical SMILES for 1-(18-nonanoyl-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaen-6-yl)nonan-1-one is CCCCCCCCC(=O)c1ccc2c(c1)oc1ccc3c(ccc4oc5cc(C(=O)CCCCCCCC)ccc5c43)c12.
What is the InChIKey of 1-(18-nonanoyl-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaen-6-yl)nonan-1-one?
The InChIKey is JJAPVPGVVHMJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44O4/c1-3-5-7-9-11-13-15-33(41)27-17-19-31-37(25-27)43-35-23-21-30-29(39(31)35)22-24-36-40(30)32-20-18-28(26-38(32)44-36)34(42)16-14-12-10-8-6-4-2/h17-26H,3-16H2,1-2H3.
What are the key properties of 1-(18-nonanoyl-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaen-6-yl)nonan-1-one?
1-(18-nonanoyl-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaen-6-yl)nonan-1-one has a molecular weight of 588.79 g/mol, XLogP of 12.51, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(18-nonanoyl-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaen-6-yl)nonan-1-one is sourced from PubChem (CID 118288594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).