methyl 4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)butanoate

C25H22O2 — CID 59926308

IUPACmethyl 4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)butanoate
SMILESCOC(=O)CCCC12c3ccccc3C(c3ccccc31)c1ccccc12
InChIInChI=1S/C25H22O2/c1-27-23(26)15-8-16-25-20-12-5-2-9-17(20)24(18-10-3-6-13-21(18)25)19-11-4-7-14-22(19)25/h2-7,9-14,24H,8,15-16H2,1H3
InChIKeyILTSGNLBWNGFGB-UHFFFAOYSA-N
MW354.45 g/mol
LogP5.17
Rot. Bonds4

About methyl 4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)butanoate

methyl 4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)butanoate (PubChem CID 59926308) has the molecular formula C25H22O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl 4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)butanoate
PubChem CID59926308
Molecular FormulaC25H22O2
Molecular Weight354.45 g/mol
Exact Mass354.16
IUPAC Namemethyl 4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)butanoate
SMILESCOC(=O)CCCC12c3ccccc3C(c3ccccc31)c1ccccc12
InChIInChI=1S/C25H22O2/c1-27-23(26)15-8-16-25-20-12-5-2-9-17(20)24(18-10-3-6-13-21(18)25)19-11-4-7-14-22(19)25/h2-7,9-14,24H,8,15-16H2,1H3
InChIKeyILTSGNLBWNGFGB-UHFFFAOYSA-N
XLogP5.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)butanoate?
The IUPAC name of methyl 4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)butanoate (CID 59926308) is methyl 4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)butanoate.
What is the SMILES notation for methyl 4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)butanoate?
The canonical SMILES for methyl 4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)butanoate is COC(=O)CCCC12c3ccccc3C(c3ccccc31)c1ccccc12.
What is the InChIKey of methyl 4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)butanoate?
The InChIKey is ILTSGNLBWNGFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O2/c1-27-23(26)15-8-16-25-20-12-5-2-9-17(20)24(18-10-3-6-13-21(18)25)19-11-4-7-14-22(19)25/h2-7,9-14,24H,8,15-16H2,1H3.
What are the key properties of methyl 4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)butanoate?
methyl 4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)butanoate has a molecular weight of 354.45 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)butanoate is sourced from PubChem (CID 59926308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).