5-(12-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pentan-2-one

C27H22O — CID 175739352

IUPAC5-(12-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pentan-2-one
SMILESCC(=O)CCCc1cccc2c3ccccc3c3ccc4ccccc4c3c12
InChIInChI=1S/C27H22O/c1-18(28)8-6-10-20-11-7-15-24-22-13-4-5-14-23(22)25-17-16-19-9-2-3-12-21(19)27(25)26(20)24/h2-5,7,9,11-17H,6,8,10H2,1H3
InChIKeyZNQRLFBFHKOADO-UHFFFAOYSA-N
MW362.47 g/mol
LogP7.21
Rot. Bonds4

About 5-(12-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pentan-2-one

5-(12-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pentan-2-one (PubChem CID 175739352) has the molecular formula C27H22O and a molecular weight of 362.47 g/mol. Its IUPAC name is 5-(12-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pentan-2-one.

Molecular Properties

Compound Name5-(12-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pentan-2-one
PubChem CID175739352
Molecular FormulaC27H22O
Molecular Weight362.47 g/mol
Exact Mass362.17
IUPAC Name5-(12-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pentan-2-one
SMILESCC(=O)CCCc1cccc2c3ccccc3c3ccc4ccccc4c3c12
InChIInChI=1S/C27H22O/c1-18(28)8-6-10-20-11-7-15-24-22-13-4-5-14-23(22)25-17-16-19-9-2-3-12-21(19)27(25)26(20)24/h2-5,7,9,11-17H,6,8,10H2,1H3
InChIKeyZNQRLFBFHKOADO-UHFFFAOYSA-N
XLogP7.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-(12-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pentan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(12-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pentan-2-one?
The IUPAC name of 5-(12-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pentan-2-one (CID 175739352) is 5-(12-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pentan-2-one.
What is the SMILES notation for 5-(12-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pentan-2-one?
The canonical SMILES for 5-(12-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pentan-2-one is CC(=O)CCCc1cccc2c3ccccc3c3ccc4ccccc4c3c12.
What is the InChIKey of 5-(12-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pentan-2-one?
The InChIKey is ZNQRLFBFHKOADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O/c1-18(28)8-6-10-20-11-7-15-24-22-13-4-5-14-23(22)25-17-16-19-9-2-3-12-21(19)27(25)26(20)24/h2-5,7,9,11-17H,6,8,10H2,1H3.
What are the key properties of 5-(12-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pentan-2-one?
5-(12-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pentan-2-one has a molecular weight of 362.47 g/mol, XLogP of 7.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(12-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pentan-2-one is sourced from PubChem (CID 175739352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).