3H-benzo[a]phenalen-7-ylmethyl 2-methylbutanoate

C23H22O2 — CID 164739038

IUPAC3H-benzo[a]phenalen-7-ylmethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCc1c2ccccc2c2c3c(cccc13)CC=C2
InChIInChI=1S/C23H22O2/c1-3-15(2)23(24)25-14-21-18-11-5-4-10-17(18)19-12-6-8-16-9-7-13-20(21)22(16)19/h4-7,9-13,15H,3,8,14H2,1-2H3
InChIKeyMQXJTVZWEPVCEK-UHFFFAOYSA-N
MW330.43 g/mol
LogP5.65
Rot. Bonds4

About 3H-benzo[a]phenalen-7-ylmethyl 2-methylbutanoate

3H-benzo[a]phenalen-7-ylmethyl 2-methylbutanoate (PubChem CID 164739038) has the molecular formula C23H22O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 3H-benzo[a]phenalen-7-ylmethyl 2-methylbutanoate.

Molecular Properties

Compound Name3H-benzo[a]phenalen-7-ylmethyl 2-methylbutanoate
PubChem CID164739038
Molecular FormulaC23H22O2
Molecular Weight330.43 g/mol
Exact Mass330.16
IUPAC Name3H-benzo[a]phenalen-7-ylmethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCc1c2ccccc2c2c3c(cccc13)CC=C2
InChIInChI=1S/C23H22O2/c1-3-15(2)23(24)25-14-21-18-11-5-4-10-17(18)19-12-6-8-16-9-7-13-20(21)22(16)19/h4-7,9-13,15H,3,8,14H2,1-2H3
InChIKeyMQXJTVZWEPVCEK-UHFFFAOYSA-N
XLogP5.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.43
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

pentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5,7,9,12,14,16,19-decaene
CID 12054520
(2-oxochromen-4-yl)methyl 2-methylbutanoate
CID 170264587
(10-bromoanthracen-9-yl) 2-methylbutanoate
CID 58341696
(3,10-dihydroxyanthracen-9-yl) 2-methylbutanoate
CID 58391901
(4-hydroxyphenyl) 2-methylbutanoate
CID 14573373
(2-ethoxyphenyl) 2-methylbutanoate
CID 118040361
1-(5,6-dihydronaphthalen-1-yl)-2-methylbutan-1-one
CID 177180647
9,10-dihydroanthracen-9-yl 2-methylbutanoate
CID 58031105
(4-ethoxyphenyl)methyl 2-methylbutanoate
CID 146892900
phenyl 2-methylbutanoate;trimethylalumane
CID 155613755
(2-propanoyloxyphenyl) 2-methylbutanoate
CID 90024366
(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110

Frequently Asked Questions

What is the IUPAC name of 3H-benzo[a]phenalen-7-ylmethyl 2-methylbutanoate?
The IUPAC name of 3H-benzo[a]phenalen-7-ylmethyl 2-methylbutanoate (CID 164739038) is 3H-benzo[a]phenalen-7-ylmethyl 2-methylbutanoate.
What is the SMILES notation for 3H-benzo[a]phenalen-7-ylmethyl 2-methylbutanoate?
The canonical SMILES for 3H-benzo[a]phenalen-7-ylmethyl 2-methylbutanoate is CCC(C)C(=O)OCc1c2ccccc2c2c3c(cccc13)CC=C2.
What is the InChIKey of 3H-benzo[a]phenalen-7-ylmethyl 2-methylbutanoate?
The InChIKey is MQXJTVZWEPVCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O2/c1-3-15(2)23(24)25-14-21-18-11-5-4-10-17(18)19-12-6-8-16-9-7-13-20(21)22(16)19/h4-7,9-13,15H,3,8,14H2,1-2H3.
What are the key properties of 3H-benzo[a]phenalen-7-ylmethyl 2-methylbutanoate?
3H-benzo[a]phenalen-7-ylmethyl 2-methylbutanoate has a molecular weight of 330.43 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzo[a]phenalen-7-ylmethyl 2-methylbutanoate is sourced from PubChem (CID 164739038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).