7-butoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene

C22H18O3 — CID 118149901

IUPAC7-butoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
SMILESCCCCOc1ccc2c(c1)oc1cc3c(cc12)oc1ccccc13
InChIInChI=1S/C22H18O3/c1-2-3-10-23-14-8-9-16-18-13-21-17(12-22(18)25-20(16)11-14)15-6-4-5-7-19(15)24-21/h4-9,11-13H,2-3,10H2,1H3
InChIKeyDAERXQKBBATMFG-UHFFFAOYSA-N
MW330.38 g/mol
LogP6.66
Rot. Bonds4

About 7-butoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene

7-butoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene (PubChem CID 118149901) has the molecular formula C22H18O3 and a molecular weight of 330.38 g/mol. Its IUPAC name is 7-butoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene.

Molecular Properties

Compound Name7-butoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
PubChem CID118149901
Molecular FormulaC22H18O3
Molecular Weight330.38 g/mol
Exact Mass330.13
IUPAC Name7-butoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
SMILESCCCCOc1ccc2c(c1)oc1cc3c(cc12)oc1ccccc13
InChIInChI=1S/C22H18O3/c1-2-3-10-23-14-8-9-16-18-13-21-17(12-22(18)25-20(16)11-14)15-6-4-5-7-19(15)24-21/h4-9,11-13H,2-3,10H2,1H3
InChIKeyDAERXQKBBATMFG-UHFFFAOYSA-N
XLogP6.66
TPSA35.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.38
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-butoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene with MolForge

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Related Compounds

7,17-dihexoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
CID 102053272
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10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;ethane
CID 154692122
N-ethyl-3-[7-[3-(ethylamino)propoxy]dibenzofuran-3-yl]oxypropan-1-amine
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Frequently Asked Questions

What is the IUPAC name of 7-butoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene?
The IUPAC name of 7-butoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene (CID 118149901) is 7-butoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene.
What is the SMILES notation for 7-butoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene?
The canonical SMILES for 7-butoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene is CCCCOc1ccc2c(c1)oc1cc3c(cc12)oc1ccccc13.
What is the InChIKey of 7-butoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene?
The InChIKey is DAERXQKBBATMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O3/c1-2-3-10-23-14-8-9-16-18-13-21-17(12-22(18)25-20(16)11-14)15-6-4-5-7-19(15)24-21/h4-9,11-13H,2-3,10H2,1H3.
What are the key properties of 7-butoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene?
7-butoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene has a molecular weight of 330.38 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene is sourced from PubChem (CID 118149901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).